1-butyl-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid

C17H23NO4 — CID 4961796

IUPAC1-butyl-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
SMILESCCCCN1C(=O)CCC(C(=O)O)C1c1ccc(OC)cc1
InChIInChI=1S/C17H23NO4/c1-3-4-11-18-15(19)10-9-14(17(20)21)16(18)12-5-7-13(22-2)8-6-12/h5-8,14,16H,3-4,9-11H2,1-2H3,(H,20,21)
InChIKeyHOMHZRXKFFIZCA-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.86
Rot. Bonds6

About 1-butyl-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid

1-butyl-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid (PubChem CID 4961796) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 1-butyl-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-butyl-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
PubChem CID4961796
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name1-butyl-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
SMILESCCCCN1C(=O)CCC(C(=O)O)C1c1ccc(OC)cc1
InChIInChI=1S/C17H23NO4/c1-3-4-11-18-15(19)10-9-14(17(20)21)16(18)12-5-7-13(22-2)8-6-12/h5-8,14,16H,3-4,9-11H2,1-2H3,(H,20,21)
InChIKeyHOMHZRXKFFIZCA-UHFFFAOYSA-N
XLogP2.86
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Ethyl-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
CID 2803369
(+/-)-threo-N-(4-Methoxybenzyl)methylphenidate
CID 52942312
3-Ethoxycarbonylamino-3-(4-methoxy-phenyl)-propionic acid
CID 650406
4-Methoxy-beta-[(2-phenylacetyl)amino]benzenepropanoic acid
CID 3237759
beta-[(Cyclohexylcarbonyl)amino]-4-methoxybenzenepropanoic acid
CID 3239143
2-(4-Fluorophenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
CID 3244244
(3R)-1-[(4-hexoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 59451751
6-(2-Methoxyphenyl)-1-(4-(trifluoromethoxy)benzyl)piperidin-2-one
CID 69082267
3-[(Phenylacetyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 4178029
3-(4-Ethoxyphenyl)-3-(2-phenylbutanoylamino)propanoic acid
CID 5038463
3-[(Cyclohexylcarbonyl)amino]-3-(4-isopropoxyphenyl)propanoic acid
CID 3238267
(1-(4-Methoxybenzyl)piperidin-3-yl)(pyrrolidin-1-yl)methanone oxalate
CID 662630

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid?
The IUPAC name of 1-butyl-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid (CID 4961796) is 1-butyl-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid.
What is the SMILES notation for 1-butyl-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid?
The canonical SMILES for 1-butyl-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid is CCCCN1C(=O)CCC(C(=O)O)C1c1ccc(OC)cc1.
What is the InChIKey of 1-butyl-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid?
The InChIKey is HOMHZRXKFFIZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-3-4-11-18-15(19)10-9-14(17(20)21)16(18)12-5-7-13(22-2)8-6-12/h5-8,14,16H,3-4,9-11H2,1-2H3,(H,20,21).
What are the key properties of 1-butyl-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid?
1-butyl-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid has a molecular weight of 305.37 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid is sourced from PubChem (CID 4961796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).