3-[2-(4-methylidenepiperidin-1-yl)-2-oxoethyl]benzoic acid

C15H17NO3 — CID 120691863

IUPAC3-[2-(4-methylidenepiperidin-1-yl)-2-oxoethyl]benzoic acid
SMILESC=C1CCN(C(=O)Cc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C15H17NO3/c1-11-5-7-16(8-6-11)14(17)10-12-3-2-4-13(9-12)15(18)19/h2-4,9H,1,5-8,10H2,(H,18,19)
InChIKeyMCIMMMAECXNWPA-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.11
Rot. Bonds3

About 3-[2-(4-methylidenepiperidin-1-yl)-2-oxoethyl]benzoic acid

3-[2-(4-methylidenepiperidin-1-yl)-2-oxoethyl]benzoic acid (PubChem CID 120691863) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-[2-(4-methylidenepiperidin-1-yl)-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(4-methylidenepiperidin-1-yl)-2-oxoethyl]benzoic acid
PubChem CID120691863
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name3-[2-(4-methylidenepiperidin-1-yl)-2-oxoethyl]benzoic acid
SMILESC=C1CCN(C(=O)Cc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C15H17NO3/c1-11-5-7-16(8-6-11)14(17)10-12-3-2-4-13(9-12)15(18)19/h2-4,9H,1,5-8,10H2,(H,18,19)
InChIKeyMCIMMMAECXNWPA-UHFFFAOYSA-N
XLogP2.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]benzoic acid
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3-[2-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-2-oxoethyl]benzoic acid
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3-[2-(5,6-difluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]benzoic acid
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3-[2-oxo-2-[4-(2-oxo-1,3-benzoxazol-3-yl)piperidin-1-yl]ethyl]benzoic acid
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1-[4-(3-hydroxybenzoyl)piperazin-1-yl]-2-phenylethanone
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3-[[2-(azepan-1-yl)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 94804343
2-(3-benzoylphenyl)-1-(4-cycloheptylpiperazin-1-yl)ethanone
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2-(2-benzylphenoxy)-1-(4-methylidenepiperidin-1-yl)ethanone
CID 56570370
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(3-chlorophenyl)ethanone
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1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-phenylethanone
CID 110364856

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylidenepiperidin-1-yl)-2-oxoethyl]benzoic acid?
The IUPAC name of 3-[2-(4-methylidenepiperidin-1-yl)-2-oxoethyl]benzoic acid (CID 120691863) is 3-[2-(4-methylidenepiperidin-1-yl)-2-oxoethyl]benzoic acid.
What is the SMILES notation for 3-[2-(4-methylidenepiperidin-1-yl)-2-oxoethyl]benzoic acid?
The canonical SMILES for 3-[2-(4-methylidenepiperidin-1-yl)-2-oxoethyl]benzoic acid is C=C1CCN(C(=O)Cc2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-[2-(4-methylidenepiperidin-1-yl)-2-oxoethyl]benzoic acid?
The InChIKey is MCIMMMAECXNWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-11-5-7-16(8-6-11)14(17)10-12-3-2-4-13(9-12)15(18)19/h2-4,9H,1,5-8,10H2,(H,18,19).
What are the key properties of 3-[2-(4-methylidenepiperidin-1-yl)-2-oxoethyl]benzoic acid?
3-[2-(4-methylidenepiperidin-1-yl)-2-oxoethyl]benzoic acid has a molecular weight of 259.31 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylidenepiperidin-1-yl)-2-oxoethyl]benzoic acid is sourced from PubChem (CID 120691863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).