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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

CAS 365997-33-7
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 Weight 287.35 g/mol
Molecular Formula C14H25NO5
XLogP31.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass287.17327290 g/mol
Monoisotopic Mass287.17327290 g/mol
Topological Polar Surface Area84.9 Ų
Heavy Atom Count20
Formal Charge0
Complexity350
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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