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887245-67-2 | Cyclohexanecarboxylic acid, 1-amino-4-oxo-, methyl ester
CAS No: 887245-67-2 Catalog No: AG00453I MDL No:MFCD13190093
Product Description
Catalog Number:
AG00453I
Chemical Name:
Cyclohexanecarboxylic acid, 1-amino-4-oxo-, methyl ester
CAS Number:
887245-67-2
Molecular Formula:
C8H13NO3
Molecular Weight:
171.1937
MDL Number:
MFCD13190093
IUPAC Name:
methyl 1-amino-4-oxocyclohexane-1-carboxylate
InChI:
InChI=1S/C8H13NO3/c1-12-7(11)8(9)4-2-6(10)3-5-8/h2-5,9H2,1H3
InChI Key:
DUBUTYYRVIWPGR-UHFFFAOYSA-N
SMILES:
COC(=O)C1(N)CCC(=O)CC1
Properties
Complexity:
202
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
171.09g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
171.196g/mol
Monoisotopic Mass:
171.09g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
69.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.8
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