1-[(2,4,5-trimethoxyphenyl)carbamoyl]piperidine-3-carboxylic acid

C16H22N2O6 — CID 122087120

IUPAC1-[(2,4,5-trimethoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
SMILESCOc1cc(OC)c(OC)cc1NC(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C16H22N2O6/c1-22-12-8-14(24-3)13(23-2)7-11(12)17-16(21)18-6-4-5-10(9-18)15(19)20/h7-8,10H,4-6,9H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyVVWRFLYSZVATRM-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.04
Rot. Bonds5

About 1-[(2,4,5-trimethoxyphenyl)carbamoyl]piperidine-3-carboxylic acid

1-[(2,4,5-trimethoxyphenyl)carbamoyl]piperidine-3-carboxylic acid (PubChem CID 122087120) has the molecular formula C16H22N2O6 and a molecular weight of 338.36 g/mol. Its IUPAC name is 1-[(2,4,5-trimethoxyphenyl)carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4,5-trimethoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
PubChem CID122087120
Molecular FormulaC16H22N2O6
Molecular Weight338.36 g/mol
Exact Mass338.15
IUPAC Name1-[(2,4,5-trimethoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
SMILESCOc1cc(OC)c(OC)cc1NC(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C16H22N2O6/c1-22-12-8-14(24-3)13(23-2)7-11(12)17-16(21)18-6-4-5-10(9-18)15(19)20/h7-8,10H,4-6,9H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyVVWRFLYSZVATRM-UHFFFAOYSA-N
XLogP2.04
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-[(5-chloro-2-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81121106
1-[(2-methoxy-4-phenoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122087463
(3S)-1-(2,4,5-trimethoxybenzoyl)piperidine-3-carboxylic acid
CID 119113499
1-[(4-bromo-3-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 82861069
(3R)-1-[(2-fluoro-5-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120687
1-[(2,5-difluoro-4-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122086649
(3R)-1-[(2,4,5-trifluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81121037
1-[(5-cyano-2-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122078336
N-(2-bromo-4,5-dimethoxyphenyl)-3-hydroxypiperidine-1-carboxamide
CID 60569756
1-[(3-bromo-5-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 82860741
1-[[2-(dimethylamino)-4-methoxycarbonylphenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122091288
(3S)-1-N-(2-methoxyphenyl)piperidine-1,3-dicarboxamide
CID 7372009

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4,5-trimethoxyphenyl)carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(2,4,5-trimethoxyphenyl)carbamoyl]piperidine-3-carboxylic acid (CID 122087120) is 1-[(2,4,5-trimethoxyphenyl)carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2,4,5-trimethoxyphenyl)carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2,4,5-trimethoxyphenyl)carbamoyl]piperidine-3-carboxylic acid is COc1cc(OC)c(OC)cc1NC(=O)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[(2,4,5-trimethoxyphenyl)carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is VVWRFLYSZVATRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6/c1-22-12-8-14(24-3)13(23-2)7-11(12)17-16(21)18-6-4-5-10(9-18)15(19)20/h7-8,10H,4-6,9H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 1-[(2,4,5-trimethoxyphenyl)carbamoyl]piperidine-3-carboxylic acid?
1-[(2,4,5-trimethoxyphenyl)carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 338.36 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4,5-trimethoxyphenyl)carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122087120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).