4-[(3-methyl-4-oxopiperidin-1-yl)methyl]benzoic acid

C14H17NO3 — CID 114500404

IUPAC4-[(3-methyl-4-oxopiperidin-1-yl)methyl]benzoic acid
SMILESCC1CN(Cc2ccc(C(=O)O)cc2)CCC1=O
InChIInChI=1S/C14H17NO3/c1-10-8-15(7-6-13(10)16)9-11-2-4-12(5-3-11)14(17)18/h2-5,10H,6-9H2,1H3,(H,17,18)
InChIKeyPYDNOZWSDAOIOL-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.80
Rot. Bonds3

About 4-[(3-methyl-4-oxopiperidin-1-yl)methyl]benzoic acid

4-[(3-methyl-4-oxopiperidin-1-yl)methyl]benzoic acid (PubChem CID 114500404) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 4-[(3-methyl-4-oxopiperidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-methyl-4-oxopiperidin-1-yl)methyl]benzoic acid
PubChem CID114500404
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name4-[(3-methyl-4-oxopiperidin-1-yl)methyl]benzoic acid
SMILESCC1CN(Cc2ccc(C(=O)O)cc2)CCC1=O
InChIInChI=1S/C14H17NO3/c1-10-8-15(7-6-13(10)16)9-11-2-4-12(5-3-11)14(17)18/h2-5,10H,6-9H2,1H3,(H,17,18)
InChIKeyPYDNOZWSDAOIOL-UHFFFAOYSA-N
XLogP1.80
TPSA57.61 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 ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-3-methylpiperidin-4-one
CID 560965
(3R)-1-benzyl-3-methylpiperidin-4-one;2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid
CID 170172706
4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 98533465
1-[2-(4-chlorophenyl)-2-oxoethyl]-3-methylpiperidin-4-one
CID 114501218
3-methyl-1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-one
CID 62995501
4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]benzoic acid
CID 63609405
4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoic acid
CID 90269710
4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259792
1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperidin-4-one
CID 102855971
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
3-[2-(3-methyl-4-oxopiperidin-1-yl)ethoxy]benzoic acid
CID 114501202
4-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoic acid
CID 103498140

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-4-oxopiperidin-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(3-methyl-4-oxopiperidin-1-yl)methyl]benzoic acid (CID 114500404) is 4-[(3-methyl-4-oxopiperidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(3-methyl-4-oxopiperidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(3-methyl-4-oxopiperidin-1-yl)methyl]benzoic acid is CC1CN(Cc2ccc(C(=O)O)cc2)CCC1=O.
What is the InChIKey of 4-[(3-methyl-4-oxopiperidin-1-yl)methyl]benzoic acid?
The InChIKey is PYDNOZWSDAOIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10-8-15(7-6-13(10)16)9-11-2-4-12(5-3-11)14(17)18/h2-5,10H,6-9H2,1H3,(H,17,18).
What are the key properties of 4-[(3-methyl-4-oxopiperidin-1-yl)methyl]benzoic acid?
4-[(3-methyl-4-oxopiperidin-1-yl)methyl]benzoic acid has a molecular weight of 247.29 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-4-oxopiperidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 114500404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).