(3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid

C14H17NO3 — CID 42257342

IUPAC(3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid
SMILESCc1ccc(C(=O)N2CCC[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C14H17NO3/c1-10-4-6-11(7-5-10)13(16)15-8-2-3-12(9-15)14(17)18/h4-7,12H,2-3,8-9H2,1H3,(H,17,18)/t12-/m0/s1
InChIKeyBRVBACYZMACJFP-LBPRGKRZSA-N
MW247.29 g/mol
LogP1.93
Rot. Bonds2

About (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid

(3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid (PubChem CID 42257342) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid
PubChem CID42257342
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid
SMILESCc1ccc(C(=O)N2CCC[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C14H17NO3/c1-10-4-6-11(7-5-10)13(16)15-8-2-3-12(9-15)14(17)18/h4-7,12H,2-3,8-9H2,1H3,(H,17,18)/t12-/m0/s1
InChIKeyBRVBACYZMACJFP-LBPRGKRZSA-N
XLogP1.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119136477
(3R)-1-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]piperidine-3-carboxylic acid
CID 124697990
methyl (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylate
CID 78919310
(3R)-1-(3-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257324
(3S)-1-(4-propylbenzoyl)piperidine-3-carboxylic acid
CID 98019288
1-[4-(aminomethyl)benzoyl]piperidine-3-carboxylic acid
CID 61157537
1-(3,4-dihydroxybenzoyl)piperidine-3-carboxylic acid
CID 107727974
(3S)-1-[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]piperidine-3-carboxylic acid
CID 119173841
ethane;(4-methylphenyl)-piperidin-1-ylmethanone
CID 142182120
[(3R)-3-aminopyrrolidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone
CID 119412708
(3R)-1-[4-(2-aminoethyl)benzoyl]piperidine-3-carboxylic acid
CID 81120282
[4-(methylamino)piperidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride
CID 119563251

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid (CID 42257342) is (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid is Cc1ccc(C(=O)N2CCC[C@H](C(=O)O)C2)cc1.
What is the InChIKey of (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid?
The InChIKey is BRVBACYZMACJFP-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10-4-6-11(7-5-10)13(16)15-8-2-3-12(9-15)14(17)18/h4-7,12H,2-3,8-9H2,1H3,(H,17,18)/t12-/m0/s1.
What are the key properties of (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid?
(3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid has a molecular weight of 247.29 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 42257342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).