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138165-79-4 | Carbamic acid, [1-cyano-2-(1H-indol-3-yl)ethyl]-, 1,1-dimethylethyl ester, (S)- (9CI)
CAS No: 138165-79-4 Catalog No: AG001836 MDL No:MFCD04112675
Product Description
Catalog Number:
AG001836
Chemical Name:
Carbamic acid, [1-cyano-2-(1H-indol-3-yl)ethyl]-, 1,1-dimethylethyl ester, (S)- (9CI)
CAS Number:
138165-79-4
Molecular Formula:
C16H19N3O2
Molecular Weight:
285.3410
MDL Number:
MFCD04112675
IUPAC Name:
tert-butyl N-[(1S)-1-cyano-2-(1H-indol-3-yl)ethyl]carbamate
InChI:
InChI=1S/C16H19N3O2/c1-16(2,3)21-15(20)19-12(9-17)8-11-10-18-14-7-5-4-6-13(11)14/h4-7,10,12,18H,8H2,1-3H3,(H,19,20)/t12-/m0/s1
InChI Key:
MNHHXZGOLWLBJG-LBPRGKRZSA-N
SMILES:
N#C[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C
Properties
Complexity:
421
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
285.148g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
285.347g/mol
Monoisotopic Mass:
285.148g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
77.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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