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13221-89-1 | 3-Piperidinecarboxylic acid, 1-methyl-4-oxo-, methyl ester
CAS No: 13221-89-1 Catalog No: AG0010DV MDL No:MFCD00465879
Product Description
Catalog Number:
AG0010DV
Chemical Name:
3-Piperidinecarboxylic acid, 1-methyl-4-oxo-, methyl ester
CAS Number:
13221-89-1
Molecular Formula:
C8H13NO3
Molecular Weight:
171.1937
MDL Number:
MFCD00465879
IUPAC Name:
methyl 1-methyl-4-oxopiperidine-3-carboxylate
InChI:
InChI=1S/C8H13NO3/c1-9-4-3-7(10)6(5-9)8(11)12-2/h6H,3-5H2,1-2H3
InChI Key:
BKCOINBLEJIZGR-UHFFFAOYSA-N
SMILES:
COC(=O)C1CN(C)CCC1=O
Properties
Complexity:
203
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:
0
Isotope Atom Count:
0
Molecular Weight:
171.196g/mol
Monoisotopic Mass:
171.09g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
46.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.2
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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