1-[2-[[3-(3-chlorophenyl)-2-methylpropanoyl]-methylamino]acetyl]piperidine-3-carboxylic acid

C19H25ClN2O4 — CID 120534178

IUPAC1-[2-[[3-(3-chlorophenyl)-2-methylpropanoyl]-methylamino]acetyl]piperidine-3-carboxylic acid
SMILESCC(Cc1cccc(Cl)c1)C(=O)N(C)CC(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C19H25ClN2O4/c1-13(9-14-5-3-7-16(20)10-14)18(24)21(2)12-17(23)22-8-4-6-15(11-22)19(25)26/h3,5,7,10,13,15H,4,6,8-9,11-12H2,1-2H3,(H,25,26)
InChIKeyRLFKNPFKIJMIPR-UHFFFAOYSA-N
MW380.87 g/mol
LogP2.30
Rot. Bonds6

About 1-[2-[[3-(3-chlorophenyl)-2-methylpropanoyl]-methylamino]acetyl]piperidine-3-carboxylic acid

1-[2-[[3-(3-chlorophenyl)-2-methylpropanoyl]-methylamino]acetyl]piperidine-3-carboxylic acid (PubChem CID 120534178) has the molecular formula C19H25ClN2O4 and a molecular weight of 380.87 g/mol. Its IUPAC name is 1-[2-[[3-(3-chlorophenyl)-2-methylpropanoyl]-methylamino]acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[3-(3-chlorophenyl)-2-methylpropanoyl]-methylamino]acetyl]piperidine-3-carboxylic acid
PubChem CID120534178
Molecular FormulaC19H25ClN2O4
Molecular Weight380.87 g/mol
Exact Mass380.15
IUPAC Name1-[2-[[3-(3-chlorophenyl)-2-methylpropanoyl]-methylamino]acetyl]piperidine-3-carboxylic acid
SMILESCC(Cc1cccc(Cl)c1)C(=O)N(C)CC(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C19H25ClN2O4/c1-13(9-14-5-3-7-16(20)10-14)18(24)21(2)12-17(23)22-8-4-6-15(11-22)19(25)26/h3,5,7,10,13,15H,4,6,8-9,11-12H2,1-2H3,(H,25,26)
InChIKeyRLFKNPFKIJMIPR-UHFFFAOYSA-N
XLogP2.30
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.87
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
CID 81127577
1-[2-[(4-chloro-2-methylbenzoyl)-methylamino]acetyl]piperidine-3-carboxylic acid
CID 120689295
1-[2-[2,4-dimethylpent-4-enoyl(methyl)amino]acetyl]piperidine-3-carboxylic acid
CID 120689284
1-[2-[[2-(2,6-dimethylphenyl)acetyl]-methylamino]acetyl]piperidine-3-carboxylic acid
CID 120689288
1-[2-[methyl-(6-propan-2-yloxypyridine-2-carbonyl)amino]acetyl]piperidine-3-carboxylic acid
CID 120534157
(3S)-1-[(2R)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]piperidine-3-carboxylic acid
CID 124692592
(3R)-1-[2-[methyl-(5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]acetyl]piperidine-3-carboxylic acid
CID 129470384
(3S)-1-[2-(3-propan-2-yloxyphenyl)acetyl]piperidine-3-carboxylic acid
CID 119173861
3-[1-amino-2-(3-chlorophenyl)ethyl]piperidine-1-carboxylic acid
CID 141133176
(3S)-1-(3,4-diphenylbutanoyl)piperidine-3-carboxylic acid
CID 119174340
1-[2-[[2-(4-ethylphenyl)-2-methylpropanoyl]-methylamino]acetyl]piperidine-3-carboxylic acid
CID 120689268
1-[(3-chlorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 16777736

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-(3-chlorophenyl)-2-methylpropanoyl]-methylamino]acetyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[[3-(3-chlorophenyl)-2-methylpropanoyl]-methylamino]acetyl]piperidine-3-carboxylic acid (CID 120534178) is 1-[2-[[3-(3-chlorophenyl)-2-methylpropanoyl]-methylamino]acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[[3-(3-chlorophenyl)-2-methylpropanoyl]-methylamino]acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[[3-(3-chlorophenyl)-2-methylpropanoyl]-methylamino]acetyl]piperidine-3-carboxylic acid is CC(Cc1cccc(Cl)c1)C(=O)N(C)CC(=O)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[2-[[3-(3-chlorophenyl)-2-methylpropanoyl]-methylamino]acetyl]piperidine-3-carboxylic acid?
The InChIKey is RLFKNPFKIJMIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O4/c1-13(9-14-5-3-7-16(20)10-14)18(24)21(2)12-17(23)22-8-4-6-15(11-22)19(25)26/h3,5,7,10,13,15H,4,6,8-9,11-12H2,1-2H3,(H,25,26).
What are the key properties of 1-[2-[[3-(3-chlorophenyl)-2-methylpropanoyl]-methylamino]acetyl]piperidine-3-carboxylic acid?
1-[2-[[3-(3-chlorophenyl)-2-methylpropanoyl]-methylamino]acetyl]piperidine-3-carboxylic acid has a molecular weight of 380.87 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-(3-chlorophenyl)-2-methylpropanoyl]-methylamino]acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 120534178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).