Ethyl (1S,3R,4R)-3-(tert-butoxycarbonylamino)-4-hydroxycyclohexane-1-carboxylate

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Also known as: 365997-33-7, Ethyl (1s,3r,4r)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate, (1s,3r,4r)-ethyl 3-((tert-butoxycarbonyl)amino)-4-hydroxycyclohexanecarboxylate, Ethyl (1s,3r,4r)-3-{[(tert-butoxy)carbonyl]amino}-4-hydroxycyclohexane-1-carboxylate, Schembl740803, Mfcd23106245

Molecular Formula

C₁₄H₂₅NO₅

Molecular Weight

287.35 g/mol

InChI Key

YFFMJGAVWORNIZ-HBNTYKKESA-N

1 2D Structure

CAS 365997-33-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl (1S,3R,4R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate

2.1.2 InChI

InChI=1S/C14H25NO5/c1-5-19-12(17)9-6-7-11(16)10(8-9)15-13(18)20-14(2,3)4/h9-11,16H,5-8H2,1-4H3,(H,15,18)/t9-,10+,11+/m0/s1

2.1.3 InChI Key

YFFMJGAVWORNIZ-HBNTYKKESA-N

2.1.4 Canonical SMILES

CCOC(=O)C1CCC(C(C1)NC(=O)OC(C)(C)C)O

2.1.5 Isomeric SMILES

CCOC(=O)[C@H]1CC[C@H]([C@@H](C1)NC(=O)OC(C)(C)C)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 365997-33-7

2. Ethyl (1s,3r,4r)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate

3. (1s,3r,4r)-ethyl 3-((tert-butoxycarbonyl)amino)-4-hydroxycyclohexanecarboxylate

4. Ethyl (1s,3r,4r)-3-{[(tert-butoxy)carbonyl]amino}-4-hydroxycyclohexane-1-carboxylate

5. Schembl740803

6. Mfcd23106245

7. Zinc95743356

8. Pb38281

9. Ethyl (1s,3r,4r)-3-(tert-butoxycarbonylamino)-4-hydroxycyclohexane-1-carboxylate

10. Ac-30637

11. As-34208

12. Cs-0049571

13. (1s,3r,4r)-3-(boc-amino)-4-hydroxycyclohexanecarboxylic Acid Ethyl Ester

14. (1s,3r,4r)-ethyl 3-(tert-butoxycarbonylamino)-4-hydroxycyclohexanecarboxylate

15. (1s,3r,4r)-ethyl3-((tert-butoxycarbonyl)amino)-4-hydroxycyclohexanecarboxylate

2.3 Create Date

2012-08-20

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₂₅NO₅
Molecular Weight	287.35 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	287.17327290 g/mol
Monoisotopic Mass	287.17327290 g/mol
Topological Polar Surface Area	84.9 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	350
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1