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864754-27-8 | Carbamic acid,[(1S)-2-(hexahydro-1H-1,4-diazepin-1-yl)-1-methyl-2-oxoethyl]-,1,1-dimethylethyl ester (9CI)
CAS No: 864754-27-8 Catalog No: AG004MQ5 MDL No:
Product Description
Catalog Number:
AG004MQ5
Chemical Name:
Carbamic acid,[(1S)-2-(hexahydro-1H-1,4-diazepin-1-yl)-1-methyl-2-oxoethyl]-,1,1-dimethylethyl ester (9CI)
CAS Number:
864754-27-8
Molecular Formula:
C13H25N3O3
Molecular Weight:
271.3559
IUPAC Name:
tert-butyl N-[(2S)-1-(1,4-diazepan-1-yl)-1-oxopropan-2-yl]carbamate
InChI:
InChI=1S/C13H25N3O3/c1-10(15-12(18)19-13(2,3)4)11(17)16-8-5-6-14-7-9-16/h10,14H,5-9H2,1-4H3,(H,15,18)/t10-/m0/s1
InChI Key:
XGQKYXVXKHPGEW-JTQLQIEISA-N
SMILES:
O=C(OC(C)(C)C)N[C@H](C(=O)N1CCNCCC1)C
Properties
Complexity:
326
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
271.19g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
271.361g/mol
Monoisotopic Mass:
271.19g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
70.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
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