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1311254-86-0 | 1H-1,4-Diazepine-1-carboxylic acid, hexahydro-3-methyl-, phenylmethyl ester, (3S)-
CAS No: 1311254-86-0 Catalog No: AG000VKP MDL No:
Product Description
Catalog Number:
AG000VKP
Chemical Name:
1H-1,4-Diazepine-1-carboxylic acid, hexahydro-3-methyl-, phenylmethyl ester, (3S)-
CAS Number:
1311254-86-0
Molecular Formula:
C14H20N2O2
Molecular Weight:
248.3208
IUPAC Name:
benzyl (3S)-3-methyl-1,4-diazepane-1-carboxylate
InChI:
InChI=1S/C14H20N2O2/c1-12-10-16(9-5-8-15-12)14(17)18-11-13-6-3-2-4-7-13/h2-4,6-7,12,15H,5,8-11H2,1H3/t12-/m0/s1
InChI Key:
JOINYCKVHXRGDV-LBPRGKRZSA-N
SMILES:
C[C@@H]1NCCCN(C1)C(=O)OCc1ccccc1
Properties
Complexity:
265
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
248.152g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
248.326g/mol
Monoisotopic Mass:
248.152g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
41.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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