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Also known as: 194032-32-1, (s)-1-boc-3-methyl-[1,4]diazepane, Hexahydro-2(s)-methyl-4-(t-butoxycarboxyl)-1,4-diazepine, Tert-butyl (3s)-3-methyl-1,4-diazepane-1-carboxylate, (s)-1-boc-3-methyl-1,4-diazepane, Mfcd09840678
Molecular Formula
C11H22N2O2
Molecular Weight
214.30  g/mol
InChI Key
GDTFCUXOVITPHU-VIFPVBQESA-N

CAS 194032-32-1
1 2D Structure

CAS 194032-32-1

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
tert-butyl (3S)-3-methyl-1,4-diazepane-1-carboxylate
2.1.2 InChI
InChI=1S/C11H22N2O2/c1-9-8-13(7-5-6-12-9)10(14)15-11(2,3)4/h9,12H,5-8H2,1-4H3/t9-/m0/s1
2.1.3 InChI Key
GDTFCUXOVITPHU-VIFPVBQESA-N
2.1.4 Canonical SMILES
CC1CN(CCCN1)C(=O)OC(C)(C)C
2.1.5 Isomeric SMILES
C[C@H]1CN(CCCN1)C(=O)OC(C)(C)C
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 194032-32-1

2. (s)-1-boc-3-methyl-[1,4]diazepane

3. Hexahydro-2(s)-methyl-4-(t-butoxycarboxyl)-1,4-diazepine

4. Tert-butyl (3s)-3-methyl-1,4-diazepane-1-carboxylate

5. (s)-1-boc-3-methyl-1,4-diazepane

6. Mfcd09840678

7. Schembl31540

8. Cs-b1036

9. Akos025296378

10. Ds-10133

11. Db-102401

12. A880219

13. (s)-tert-butyl3-methyl-1,4-diazepane-1-carboxylate

14. (3s)-3alpha-methylhexahydro-1h-1,4-diazepine-1-carboxylic Acid Tert-butyl Ester

2.3 Create Date
2009-05-28
3 Chemical and Physical Properties
Molecular Weight 214.30 g/mol
Molecular Formula C11H22N2O2
XLogP31.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area41.6
Heavy Atom Count15
Formal Charge0
Complexity223
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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