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1260619-37-1 | 1H-1,4-Diazepine-1-carboxylic acid, hexahydro-5-methyl-, 1,1-dimethylethyl ester, (5S)-
CAS No: 1260619-37-1 Catalog No: AG000QWZ MDL No:MFCD16037708
Product Description
Catalog Number:
AG000QWZ
Chemical Name:
1H-1,4-Diazepine-1-carboxylic acid, hexahydro-5-methyl-, 1,1-dimethylethyl ester, (5S)-
CAS Number:
1260619-37-1
Molecular Formula:
C11H22N2O2
Molecular Weight:
214.3046
MDL Number:
MFCD16037708
IUPAC Name:
tert-butyl (5S)-5-methyl-1,4-diazepane-1-carboxylate
InChI:
InChI=1S/C11H22N2O2/c1-9-5-7-13(8-6-12-9)10(14)15-11(2,3)4/h9,12H,5-8H2,1-4H3/t9-/m0/s1
InChI Key:
SVMXIQUBNSPVCB-VIFPVBQESA-N
SMILES:
C[C@@H]1NCCN(CC1)C(=O)OC(C)(C)C
Properties
Complexity:
223
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
214.168g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
214.309g/mol
Monoisotopic Mass:
214.168g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
41.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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