(2R,3R)-1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-2-methylpiperidine-3-carboxylic acid

C20H28N2O4 — CID 122116009

IUPAC(2R,3R)-1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1ccc(C(=O)NCC(C)(C)C)cc1
InChIInChI=1S/C20H28N2O4/c1-13-16(19(25)26)6-5-11-22(13)18(24)15-9-7-14(8-10-15)17(23)21-12-20(2,3)4/h7-10,13,16H,5-6,11-12H2,1-4H3,(H,21,23)(H,25,26)/t13-,16-/m1/s1
InChIKeyGFYKVGDSVBCWTR-CZUORRHYSA-N
MW360.45 g/mol
LogP2.79
Rot. Bonds4

About (2R,3R)-1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-2-methylpiperidine-3-carboxylic acid

(2R,3R)-1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122116009) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is (2R,3R)-1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122116009
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name(2R,3R)-1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1ccc(C(=O)NCC(C)(C)C)cc1
InChIInChI=1S/C20H28N2O4/c1-13-16(19(25)26)6-5-11-22(13)18(24)15-9-7-14(8-10-15)17(23)21-12-20(2,3)4/h7-10,13,16H,5-6,11-12H2,1-4H3,(H,21,23)(H,25,26)/t13-,16-/m1/s1
InChIKeyGFYKVGDSVBCWTR-CZUORRHYSA-N
XLogP2.79
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]piperidine-2-carboxylic acid
CID 102559914
(2R,3R)-1-(4-benzamidobenzoyl)-2-methylpiperidine-3-carboxylic acid
CID 122115249
1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-6-methylpiperidine-3-carboxylic acid
CID 122113497
(2R,3R)-2-methyl-1-[4-(3,3,3-trifluoropropyl)benzoyl]piperidine-3-carboxylic acid
CID 122116558
(2S,3S)-1-[4-(ethylsulfanylmethyl)benzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115591
(2R,3R)-2-methyl-1-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperidine-3-carboxylic acid
CID 122115454
4-[(3R)-3-aminopyrrolidine-1-carbonyl]-N-(2,2-dimethylpropyl)benzamide
CID 119412429
N-(2,2-dimethylpropyl)-4-[3-(methylaminomethyl)piperidine-1-carbonyl]benzamide;hydrochloride
CID 119397904
(2S,3S)-1-[4-[ethyl(propyl)amino]benzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122116337
(2R,3R)-1-[3-[(4-fluorobenzoyl)amino]benzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115413
(2S,3S)-2-methyl-1-[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]piperidine-3-carboxylic acid
CID 122116003
(2R,3R)-1-(4-tert-butyl-3-nitrobenzoyl)-2-methylpiperidine-3-carboxylic acid
CID 122115004

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-2-methylpiperidine-3-carboxylic acid (CID 122116009) is (2R,3R)-1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-2-methylpiperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1ccc(C(=O)NCC(C)(C)C)cc1.
What is the InChIKey of (2R,3R)-1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is GFYKVGDSVBCWTR-CZUORRHYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-13-16(19(25)26)6-5-11-22(13)18(24)15-9-7-14(8-10-15)17(23)21-12-20(2,3)4/h7-10,13,16H,5-6,11-12H2,1-4H3,(H,21,23)(H,25,26)/t13-,16-/m1/s1.
What are the key properties of (2R,3R)-1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 360.45 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122116009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).