2-[1-(3-methoxyphenyl)piperidin-4-ylidene]acetic acid

C14H17NO3 — CID 53435654

IUPAC2-[1-(3-methoxyphenyl)piperidin-4-ylidene]acetic acid
SMILESCOc1cccc(N2CCC(=CC(=O)O)CC2)c1
InChIInChI=1S/C14H17NO3/c1-18-13-4-2-3-12(10-13)15-7-5-11(6-8-15)9-14(16)17/h2-4,9-10H,5-8H2,1H3,(H,16,17)
InChIKeyFTCJPXWPZZUJPZ-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.31
Rot. Bonds3

About 2-[1-(3-methoxyphenyl)piperidin-4-ylidene]acetic acid

2-[1-(3-methoxyphenyl)piperidin-4-ylidene]acetic acid (PubChem CID 53435654) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-[1-(3-methoxyphenyl)piperidin-4-ylidene]acetic acid.

Molecular Properties

Compound Name2-[1-(3-methoxyphenyl)piperidin-4-ylidene]acetic acid
PubChem CID53435654
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-[1-(3-methoxyphenyl)piperidin-4-ylidene]acetic acid
SMILESCOc1cccc(N2CCC(=CC(=O)O)CC2)c1
InChIInChI=1S/C14H17NO3/c1-18-13-4-2-3-12(10-13)15-7-5-11(6-8-15)9-14(16)17/h2-4,9-10H,5-8H2,1H3,(H,16,17)
InChIKeyFTCJPXWPZZUJPZ-UHFFFAOYSA-N
XLogP2.31
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxyphenyl)azepane
CID 57276431
4-(3-methoxyphenyl)piperazine-1-carbaldehyde
CID 22945750
bis(1-(3-methoxyphenyl)piperazine);dihydrochloride
CID 70182951
(3S)-1-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 28875723
1-[1-(3-fluorophenyl)piperidin-4-ylidene]propan-2-one;methane
CID 143717864
[(1S)-2,2-dichloro-1-methylcyclopropyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 41038064
3-[4-(3-methoxyphenyl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 62272663
1-iodo-4-(3-methoxyphenyl)piperazine
CID 142256394
3-(3-methoxyphenyl)-3,9-diazaspiro[5.5]undecane
CID 82484817
3-amino-1-[4-(3-methoxyphenyl)piperazin-1-yl]butan-1-one
CID 60835678
4-[4-(3-methoxyphenyl)piperazin-1-yl]pyridine-2-carboxamide
CID 133313294
5-(3-methoxyphenyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 84614107

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methoxyphenyl)piperidin-4-ylidene]acetic acid?
The IUPAC name of 2-[1-(3-methoxyphenyl)piperidin-4-ylidene]acetic acid (CID 53435654) is 2-[1-(3-methoxyphenyl)piperidin-4-ylidene]acetic acid.
What is the SMILES notation for 2-[1-(3-methoxyphenyl)piperidin-4-ylidene]acetic acid?
The canonical SMILES for 2-[1-(3-methoxyphenyl)piperidin-4-ylidene]acetic acid is COc1cccc(N2CCC(=CC(=O)O)CC2)c1.
What is the InChIKey of 2-[1-(3-methoxyphenyl)piperidin-4-ylidene]acetic acid?
The InChIKey is FTCJPXWPZZUJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-18-13-4-2-3-12(10-13)15-7-5-11(6-8-15)9-14(16)17/h2-4,9-10H,5-8H2,1H3,(H,16,17).
What are the key properties of 2-[1-(3-methoxyphenyl)piperidin-4-ylidene]acetic acid?
2-[1-(3-methoxyphenyl)piperidin-4-ylidene]acetic acid has a molecular weight of 247.29 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methoxyphenyl)piperidin-4-ylidene]acetic acid is sourced from PubChem (CID 53435654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).