1-[2-(4-methoxyphenyl)acetyl]-3-methylpiperidine-3-carboxylic acid

C16H21NO4 — CID 63133873

IUPAC1-[2-(4-methoxyphenyl)acetyl]-3-methylpiperidine-3-carboxylic acid
SMILESCOc1ccc(CC(=O)N2CCCC(C)(C(=O)O)C2)cc1
InChIInChI=1S/C16H21NO4/c1-16(15(19)20)8-3-9-17(11-16)14(18)10-12-4-6-13(21-2)7-5-12/h4-7H,3,8-11H2,1-2H3,(H,19,20)
InChIKeyAFVMTAXSQSLKHG-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.95
Rot. Bonds4

About 1-[2-(4-methoxyphenyl)acetyl]-3-methylpiperidine-3-carboxylic acid

1-[2-(4-methoxyphenyl)acetyl]-3-methylpiperidine-3-carboxylic acid (PubChem CID 63133873) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)acetyl]-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)acetyl]-3-methylpiperidine-3-carboxylic acid
PubChem CID63133873
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-[2-(4-methoxyphenyl)acetyl]-3-methylpiperidine-3-carboxylic acid
SMILESCOc1ccc(CC(=O)N2CCCC(C)(C(=O)O)C2)cc1
InChIInChI=1S/C16H21NO4/c1-16(15(19)20)8-3-9-17(11-16)14(18)10-12-4-6-13(21-2)7-5-12/h4-7H,3,8-11H2,1-2H3,(H,19,20)
InChIKeyAFVMTAXSQSLKHG-UHFFFAOYSA-N
XLogP1.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxamide
CID 95087326
(3R)-1-[2-(4-methoxyphenyl)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95087420
1-[2-(4-methoxyphenyl)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53117073
(3R)-1-[4-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686375
1-[2-(4-fluorophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63143059
(3S)-1-[(3R)-3-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686852
(3S)-1-[(3S)-3-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686012
(3R)-1-[(3S)-3-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686007
1-[2-(4-chlorophenoxy)acetyl]-3-methylpiperidine-3-carboxylic acid
CID 63133874
(3S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124687229
(3R)-1-[(2R)-3-(4-methoxyphenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686578
1-[2-(4-fluorophenyl)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53117070

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)acetyl]-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-methoxyphenyl)acetyl]-3-methylpiperidine-3-carboxylic acid (CID 63133873) is 1-[2-(4-methoxyphenyl)acetyl]-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)acetyl]-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-methoxyphenyl)acetyl]-3-methylpiperidine-3-carboxylic acid is COc1ccc(CC(=O)N2CCCC(C)(C(=O)O)C2)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)acetyl]-3-methylpiperidine-3-carboxylic acid?
The InChIKey is AFVMTAXSQSLKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(15(19)20)8-3-9-17(11-16)14(18)10-12-4-6-13(21-2)7-5-12/h4-7H,3,8-11H2,1-2H3,(H,19,20).
What are the key properties of 1-[2-(4-methoxyphenyl)acetyl]-3-methylpiperidine-3-carboxylic acid?
1-[2-(4-methoxyphenyl)acetyl]-3-methylpiperidine-3-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)acetyl]-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 63133873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).