1-[2-[(4-chloro-2-methylbenzoyl)-methylamino]acetyl]piperidine-3-carboxylic acid

C17H21ClN2O4 — CID 120689295

IUPAC1-[2-[(4-chloro-2-methylbenzoyl)-methylamino]acetyl]piperidine-3-carboxylic acid
SMILESCc1cc(Cl)ccc1C(=O)N(C)CC(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C17H21ClN2O4/c1-11-8-13(18)5-6-14(11)16(22)19(2)10-15(21)20-7-3-4-12(9-20)17(23)24/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,23,24)
InChIKeyNGGHILHOVQVPCJ-UHFFFAOYSA-N
MW352.82 g/mol
LogP2.04
Rot. Bonds4

About 1-[2-[(4-chloro-2-methylbenzoyl)-methylamino]acetyl]piperidine-3-carboxylic acid

1-[2-[(4-chloro-2-methylbenzoyl)-methylamino]acetyl]piperidine-3-carboxylic acid (PubChem CID 120689295) has the molecular formula C17H21ClN2O4 and a molecular weight of 352.82 g/mol. Its IUPAC name is 1-[2-[(4-chloro-2-methylbenzoyl)-methylamino]acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(4-chloro-2-methylbenzoyl)-methylamino]acetyl]piperidine-3-carboxylic acid
PubChem CID120689295
Molecular FormulaC17H21ClN2O4
Molecular Weight352.82 g/mol
Exact Mass352.12
IUPAC Name1-[2-[(4-chloro-2-methylbenzoyl)-methylamino]acetyl]piperidine-3-carboxylic acid
SMILESCc1cc(Cl)ccc1C(=O)N(C)CC(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C17H21ClN2O4/c1-11-8-13(18)5-6-14(11)16(22)19(2)10-15(21)20-7-3-4-12(9-20)17(23)24/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,23,24)
InChIKeyNGGHILHOVQVPCJ-UHFFFAOYSA-N
XLogP2.04
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[2-[methyl-(3-methyl-1,2-thiazole-4-carbonyl)amino]acetyl]piperidine-3-carboxylic acid
CID 129468518
1-[2-[[2-(2,6-dimethylphenyl)acetyl]-methylamino]acetyl]piperidine-3-carboxylic acid
CID 120689288
(3R)-1-[2-[(2-bromo-5-methoxybenzoyl)-methylamino]acetyl]piperidine-3-carboxylic acid
CID 97259694
1-[2-[[3-(3-chlorophenyl)-2-methylpropanoyl]-methylamino]acetyl]piperidine-3-carboxylic acid
CID 120534178
1-[2-[methyl-(3-methyl-4-pyrazol-1-ylbenzoyl)amino]acetyl]piperidine-3-carboxylic acid
CID 122108313
4-chloro-2-methoxy-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
CID 51095335
(3R)-1-[2-[methyl(1,3-thiazole-4-carbonyl)amino]acetyl]piperidine-3-carboxylic acid
CID 129466439
(3R)-1-[2-[methyl-(5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]acetyl]piperidine-3-carboxylic acid
CID 129470384
1-[2-[[2-(2,4-difluorophenyl)acetyl]-methylamino]acetyl]piperidine-3-carboxylic acid
CID 120534241
(3S)-1-[2-[(3-methoxythiophene-2-carbonyl)-methylamino]acetyl]piperidine-3-carboxylic acid
CID 129466589
(3R)-1-[(4-chloro-2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 24904832
(3S)-1-[2-(5-chloro-2-methoxyphenyl)acetyl]piperidine-3-carboxylic acid
CID 51519873

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chloro-2-methylbenzoyl)-methylamino]acetyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(4-chloro-2-methylbenzoyl)-methylamino]acetyl]piperidine-3-carboxylic acid (CID 120689295) is 1-[2-[(4-chloro-2-methylbenzoyl)-methylamino]acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(4-chloro-2-methylbenzoyl)-methylamino]acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(4-chloro-2-methylbenzoyl)-methylamino]acetyl]piperidine-3-carboxylic acid is Cc1cc(Cl)ccc1C(=O)N(C)CC(=O)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[2-[(4-chloro-2-methylbenzoyl)-methylamino]acetyl]piperidine-3-carboxylic acid?
The InChIKey is NGGHILHOVQVPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O4/c1-11-8-13(18)5-6-14(11)16(22)19(2)10-15(21)20-7-3-4-12(9-20)17(23)24/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,23,24).
What are the key properties of 1-[2-[(4-chloro-2-methylbenzoyl)-methylamino]acetyl]piperidine-3-carboxylic acid?
1-[2-[(4-chloro-2-methylbenzoyl)-methylamino]acetyl]piperidine-3-carboxylic acid has a molecular weight of 352.82 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chloro-2-methylbenzoyl)-methylamino]acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 120689295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).