3-[1-(2-methylbenzoyl)piperidin-3-yl]butanoic acid

C17H23NO3 — CID 81043084

IUPAC3-[1-(2-methylbenzoyl)piperidin-3-yl]butanoic acid
SMILESCc1ccccc1C(=O)N1CCCC(C(C)CC(=O)O)C1
InChIInChI=1S/C17H23NO3/c1-12-6-3-4-8-15(12)17(21)18-9-5-7-14(11-18)13(2)10-16(19)20/h3-4,6,8,13-14H,5,7,9-11H2,1-2H3,(H,19,20)
InChIKeyLVSSKKZITLUFCN-UHFFFAOYSA-N
MW289.37 g/mol
LogP2.96
Rot. Bonds4

About 3-[1-(2-methylbenzoyl)piperidin-3-yl]butanoic acid

3-[1-(2-methylbenzoyl)piperidin-3-yl]butanoic acid (PubChem CID 81043084) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 3-[1-(2-methylbenzoyl)piperidin-3-yl]butanoic acid.

Molecular Properties

Compound Name3-[1-(2-methylbenzoyl)piperidin-3-yl]butanoic acid
PubChem CID81043084
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name3-[1-(2-methylbenzoyl)piperidin-3-yl]butanoic acid
SMILESCc1ccccc1C(=O)N1CCCC(C(C)CC(=O)O)C1
InChIInChI=1S/C17H23NO3/c1-12-6-3-4-8-15(12)17(21)18-9-5-7-14(11-18)13(2)10-16(19)20/h3-4,6,8,13-14H,5,7,9-11H2,1-2H3,(H,19,20)
InChIKeyLVSSKKZITLUFCN-UHFFFAOYSA-N
XLogP2.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(1,5-dimethylpyrazole-4-carbonyl)piperidin-3-yl]butanoic acid
CID 81042606
3-[1-(pyridine-4-carbonyl)piperidin-3-yl]butanoic acid
CID 81046489
3-[1-(1-ethylpyrrole-2-carbonyl)piperidin-3-yl]butanoic acid
CID 81042260
3-[1-(5-chlorofuran-2-carbonyl)piperidin-3-yl]butanoic acid
CID 81046996
2-[1-(2-methylbenzoyl)azetidin-3-yl]propanoic acid
CID 116681215
3-[1-(6-oxo-1H-pyridazine-3-carbonyl)piperidin-3-yl]butanoic acid
CID 81043427
3-[1-(2,2-difluoroacetyl)piperidin-3-yl]butanoic acid
CID 103513401
3-[1-(5-iodothiophene-3-carbonyl)piperidin-3-yl]butanoic acid
CID 81046340
[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(2-benzylphenyl)methanone
CID 125135374
(3-ethoxypiperidin-1-yl)-(2-methylphenyl)methanone
CID 42656402
3-[1-(cyclopentanecarbonyl)piperidin-3-yl]butanoic acid
CID 81046487
3-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]butanoic acid
CID 81046948

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methylbenzoyl)piperidin-3-yl]butanoic acid?
The IUPAC name of 3-[1-(2-methylbenzoyl)piperidin-3-yl]butanoic acid (CID 81043084) is 3-[1-(2-methylbenzoyl)piperidin-3-yl]butanoic acid.
What is the SMILES notation for 3-[1-(2-methylbenzoyl)piperidin-3-yl]butanoic acid?
The canonical SMILES for 3-[1-(2-methylbenzoyl)piperidin-3-yl]butanoic acid is Cc1ccccc1C(=O)N1CCCC(C(C)CC(=O)O)C1.
What is the InChIKey of 3-[1-(2-methylbenzoyl)piperidin-3-yl]butanoic acid?
The InChIKey is LVSSKKZITLUFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12-6-3-4-8-15(12)17(21)18-9-5-7-14(11-18)13(2)10-16(19)20/h3-4,6,8,13-14H,5,7,9-11H2,1-2H3,(H,19,20).
What are the key properties of 3-[1-(2-methylbenzoyl)piperidin-3-yl]butanoic acid?
3-[1-(2-methylbenzoyl)piperidin-3-yl]butanoic acid has a molecular weight of 289.37 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methylbenzoyl)piperidin-3-yl]butanoic acid is sourced from PubChem (CID 81043084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).