1-(4-methylbenzoyl)piperidine-3,4-dicarboxylic acid

C15H17NO5 — CID 115918184

IUPAC1-(4-methylbenzoyl)piperidine-3,4-dicarboxylic acid
SMILESCc1ccc(C(=O)N2CCC(C(=O)O)C(C(=O)O)C2)cc1
InChIInChI=1S/C15H17NO5/c1-9-2-4-10(5-3-9)13(17)16-7-6-11(14(18)19)12(8-16)15(20)21/h2-5,11-12H,6-8H2,1H3,(H,18,19)(H,20,21)
InChIKeyXBSHKYXXSZGWJW-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.24
Rot. Bonds3

About 1-(4-methylbenzoyl)piperidine-3,4-dicarboxylic acid

1-(4-methylbenzoyl)piperidine-3,4-dicarboxylic acid (PubChem CID 115918184) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 1-(4-methylbenzoyl)piperidine-3,4-dicarboxylic acid.

Molecular Properties

Compound Name1-(4-methylbenzoyl)piperidine-3,4-dicarboxylic acid
PubChem CID115918184
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name1-(4-methylbenzoyl)piperidine-3,4-dicarboxylic acid
SMILESCc1ccc(C(=O)N2CCC(C(=O)O)C(C(=O)O)C2)cc1
InChIInChI=1S/C15H17NO5/c1-9-2-4-10(5-3-9)13(17)16-7-6-11(14(18)19)12(8-16)15(20)21/h2-5,11-12H,6-8H2,1H3,(H,18,19)(H,20,21)
InChIKeyXBSHKYXXSZGWJW-UHFFFAOYSA-N
XLogP1.24
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(difluoromethyl)benzoyl]piperidine-3,4-dicarboxylic acid
CID 167916924
(4-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 723102
(3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257342
[3-(methylamino)pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 81467156
(3,5-dimethylpiperidin-1-yl)-(4-methylphenyl)methanone
CID 3113347
1-(5-methylthiophene-2-carbonyl)piperidine-3,4-dicarboxylic acid
CID 115918252
1-(pyridine-3-carbonyl)piperidine-3,4-dicarboxylic acid
CID 115918253
2-[[1-(4-methylbenzoyl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 119183943
(3S)-1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119136477
[3-(benzenesulfonyl)pyrrolidin-1-yl]-[4-(4-methylphenyl)phenyl]methanone
CID 90586593
[1-(4-methylbenzoyl)piperidin-4-yl]-(4-methylphenyl)methanone
CID 2741000
2-[1-(4-methylbenzoyl)azetidin-3-yl]acetic acid
CID 64603311

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylbenzoyl)piperidine-3,4-dicarboxylic acid?
The IUPAC name of 1-(4-methylbenzoyl)piperidine-3,4-dicarboxylic acid (CID 115918184) is 1-(4-methylbenzoyl)piperidine-3,4-dicarboxylic acid.
What is the SMILES notation for 1-(4-methylbenzoyl)piperidine-3,4-dicarboxylic acid?
The canonical SMILES for 1-(4-methylbenzoyl)piperidine-3,4-dicarboxylic acid is Cc1ccc(C(=O)N2CCC(C(=O)O)C(C(=O)O)C2)cc1.
What is the InChIKey of 1-(4-methylbenzoyl)piperidine-3,4-dicarboxylic acid?
The InChIKey is XBSHKYXXSZGWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-9-2-4-10(5-3-9)13(17)16-7-6-11(14(18)19)12(8-16)15(20)21/h2-5,11-12H,6-8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 1-(4-methylbenzoyl)piperidine-3,4-dicarboxylic acid?
1-(4-methylbenzoyl)piperidine-3,4-dicarboxylic acid has a molecular weight of 291.30 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylbenzoyl)piperidine-3,4-dicarboxylic acid is sourced from PubChem (CID 115918184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).