2-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]-2-oxoacetic acid

C15H19NO4 — CID 117444225

IUPAC2-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]-2-oxoacetic acid
SMILESCOc1ccc(C(=O)C(=O)O)cc1CN1CCCCC1
InChIInChI=1S/C15H19NO4/c1-20-13-6-5-11(14(17)15(18)19)9-12(13)10-16-7-3-2-4-8-16/h5-6,9H,2-4,7-8,10H2,1H3,(H,18,19)
InChIKeyNOMONNGMFXLTTD-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.95
Rot. Bonds5

About 2-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]-2-oxoacetic acid

2-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]-2-oxoacetic acid (PubChem CID 117444225) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]-2-oxoacetic acid
PubChem CID117444225
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name2-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]-2-oxoacetic acid
SMILESCOc1ccc(C(=O)C(=O)O)cc1CN1CCCCC1
InChIInChI=1S/C15H19NO4/c1-20-13-6-5-11(14(17)15(18)19)9-12(13)10-16-7-3-2-4-8-16/h5-6,9H,2-4,7-8,10H2,1H3,(H,18,19)
InChIKeyNOMONNGMFXLTTD-UHFFFAOYSA-N
XLogP1.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]-2-oxoacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-2-oxoacetic acid
CID 117447646
3-methoxy-4-(piperidin-1-ylmethyl)benzoic acid
CID 117219368
3-[(3-carbamoylpiperidin-1-yl)methyl]-4-methoxybenzoic acid
CID 62019341
methyl N-[(Z)-1-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]ethylideneamino]carbamate
CID 9075342
4-methoxy-3-[(4-methylpiperidin-1-yl)methyl]benzoic acid
CID 62019516
4-methoxy-3-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 106588718
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 8829961
2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoacetic acid
CID 117422866
1-[3-[(4-ethylpiperazin-1-yl)methyl]-4-methoxyphenyl]ethanone
CID 43218731
3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-methoxybenzoic acid
CID 62019164
3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid
CID 4195981
1-[(5-acetyl-2-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 43226156

Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]-2-oxoacetic acid (CID 117444225) is 2-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]-2-oxoacetic acid is COc1ccc(C(=O)C(=O)O)cc1CN1CCCCC1.
What is the InChIKey of 2-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]-2-oxoacetic acid?
The InChIKey is NOMONNGMFXLTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-20-13-6-5-11(14(17)15(18)19)9-12(13)10-16-7-3-2-4-8-16/h5-6,9H,2-4,7-8,10H2,1H3,(H,18,19).
What are the key properties of 2-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]-2-oxoacetic acid?
2-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]-2-oxoacetic acid has a molecular weight of 277.32 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]-2-oxoacetic acid is sourced from PubChem (CID 117444225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).