(2S)-1-[3-(dimethylcarbamoyl)benzoyl]piperidine-2-carboxylic acid

C16H20N2O4 — CID 99713728

IUPAC(2S)-1-[3-(dimethylcarbamoyl)benzoyl]piperidine-2-carboxylic acid
SMILESCN(C)C(=O)c1cccc(C(=O)N2CCCC[C@H]2C(=O)O)c1
InChIInChI=1S/C16H20N2O4/c1-17(2)14(19)11-6-5-7-12(10-11)15(20)18-9-4-3-8-13(18)16(21)22/h5-7,10,13H,3-4,8-9H2,1-2H3,(H,21,22)/t13-/m0/s1
InChIKeyQFCWSXFQIMCCRM-ZDUSSCGKSA-N
MW304.35 g/mol
LogP1.47
Rot. Bonds3

About (2S)-1-[3-(dimethylcarbamoyl)benzoyl]piperidine-2-carboxylic acid

(2S)-1-[3-(dimethylcarbamoyl)benzoyl]piperidine-2-carboxylic acid (PubChem CID 99713728) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is (2S)-1-[3-(dimethylcarbamoyl)benzoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-(dimethylcarbamoyl)benzoyl]piperidine-2-carboxylic acid
PubChem CID99713728
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name(2S)-1-[3-(dimethylcarbamoyl)benzoyl]piperidine-2-carboxylic acid
SMILESCN(C)C(=O)c1cccc(C(=O)N2CCCC[C@H]2C(=O)O)c1
InChIInChI=1S/C16H20N2O4/c1-17(2)14(19)11-6-5-7-12(10-11)15(20)18-9-4-3-8-13(18)16(21)22/h5-7,10,13H,3-4,8-9H2,1-2H3,(H,21,22)/t13-/m0/s1
InChIKeyQFCWSXFQIMCCRM-ZDUSSCGKSA-N
XLogP1.47
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 11142918
(2R)-1-[3-(dimethylamino)benzoyl]piperidine-2-carboxylic acid
CID 79034431
(2R)-1-[3-[methyl(phenyl)carbamoyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 119370650
1-[3-(dimethylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 43329171
1-(3-pyrrol-1-ylbenzoyl)piperidine-2-carboxylic acid
CID 119164521
(2R)-1-(3-carbamoylbenzoyl)pyrrolidine-2-carboxylic acid
CID 78922123
1-[3-(methylcarbamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119355631
1-[3-(trifluoromethyl)benzoyl]piperidine-2-carboxylic acid
CID 43079381
(2R)-1-(3-cyclopentyloxybenzoyl)piperidine-2-carboxylic acid
CID 99639499
1-[3-(propylcarbamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119355514
1-(3-propoxybenzoyl)piperidine-2-carboxylic acid
CID 62406215
(2S)-1-[4-(dimethylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 15320435

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(dimethylcarbamoyl)benzoyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-(dimethylcarbamoyl)benzoyl]piperidine-2-carboxylic acid (CID 99713728) is (2S)-1-[3-(dimethylcarbamoyl)benzoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-(dimethylcarbamoyl)benzoyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-(dimethylcarbamoyl)benzoyl]piperidine-2-carboxylic acid is CN(C)C(=O)c1cccc(C(=O)N2CCCC[C@H]2C(=O)O)c1.
What is the InChIKey of (2S)-1-[3-(dimethylcarbamoyl)benzoyl]piperidine-2-carboxylic acid?
The InChIKey is QFCWSXFQIMCCRM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-17(2)14(19)11-6-5-7-12(10-11)15(20)18-9-4-3-8-13(18)16(21)22/h5-7,10,13H,3-4,8-9H2,1-2H3,(H,21,22)/t13-/m0/s1.
What are the key properties of (2S)-1-[3-(dimethylcarbamoyl)benzoyl]piperidine-2-carboxylic acid?
(2S)-1-[3-(dimethylcarbamoyl)benzoyl]piperidine-2-carboxylic acid has a molecular weight of 304.35 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(dimethylcarbamoyl)benzoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 99713728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).