(3S)-1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid

C20H26N2O4 — CID 119136477

IUPAC(3S)-1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid
SMILESCc1ccc(C(=O)N2CCCC(C(=O)N3CCC[C@H](C(=O)O)C3)C2)cc1
InChIInChI=1S/C20H26N2O4/c1-14-6-8-15(9-7-14)18(23)21-10-2-4-16(12-21)19(24)22-11-3-5-17(13-22)20(25)26/h6-9,16-17H,2-5,10-13H2,1H3,(H,25,26)/t16?,17-/m0/s1
InChIKeyPZFQKPXESQMEEO-DJNXLDHESA-N
MW358.44 g/mol
LogP2.17
Rot. Bonds3

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

(3S)-1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid (PubChem CID 119136477) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is (3S)-1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid
PubChem CID119136477
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name(3S)-1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid
SMILESCc1ccc(C(=O)N2CCCC(C(=O)N3CCC[C@H](C(=O)O)C3)C2)cc1
InChIInChI=1S/C20H26N2O4/c1-14-6-8-15(9-7-14)18(23)21-10-2-4-16(12-21)19(24)22-11-3-5-17(13-22)20(25)26/h6-9,16-17H,2-5,10-13H2,1H3,(H,25,26)/t16?,17-/m0/s1
InChIKeyPZFQKPXESQMEEO-DJNXLDHESA-N
XLogP2.17
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257342
[(3R)-3-aminopyrrolidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone
CID 119412708
(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
methyl 1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 47027047
[4-(methylamino)piperidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride
CID 119563251
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride
CID 120656131
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride
CID 120746950
2-[4-[1-(4-methylbenzoyl)piperidine-3-carbonyl]morpholin-2-yl]acetic acid
CID 119247976
(3-hydroxy-3-propan-2-ylazetidin-1-yl)-[1-(4-methylbenzoyl)piperidin-3-yl]methanone
CID 139006941
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-methylbenzoyl)piperidin-3-yl]methanone
CID 120815084
cyclohexyl-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110797446

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid (CID 119136477) is (3S)-1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid is Cc1ccc(C(=O)N2CCCC(C(=O)N3CCC[C@H](C(=O)O)C3)C2)cc1.
What is the InChIKey of (3S)-1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is PZFQKPXESQMEEO-DJNXLDHESA-N. The full InChI is InChI=1S/C20H26N2O4/c1-14-6-8-15(9-7-14)18(23)21-10-2-4-16(12-21)19(24)22-11-3-5-17(13-22)20(25)26/h6-9,16-17H,2-5,10-13H2,1H3,(H,25,26)/t16?,17-/m0/s1.
What are the key properties of (3S)-1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid?
(3S)-1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 358.44 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119136477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).