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

C21H21FN2O4 — CID 122115413

IUPAC(2R,3R)-1-[3-[(4-fluorobenzoyl)amino]benzoyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1cccc(NC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C21H21FN2O4/c1-13-18(21(27)28)6-3-11-24(13)20(26)15-4-2-5-17(12-15)23-19(25)14-7-9-16(22)10-8-14/h2,4-5,7-10,12-13,18H,3,6,11H2,1H3,(H,23,25)(H,27,28)/t13-,18-/m1/s1
InChIKeyUMNCQBVNSHVFTO-FZKQIMNGSA-N
MW384.41 g/mol
LogP3.40
Rot. Bonds4

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

(2R,3R)-1-[3-[(4-fluorobenzoyl)amino]benzoyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122115413) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is (2R,3R)-1-[3-[(4-fluorobenzoyl)amino]benzoyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-[3-[(4-fluorobenzoyl)amino]benzoyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122115413
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Name(2R,3R)-1-[3-[(4-fluorobenzoyl)amino]benzoyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1cccc(NC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C21H21FN2O4/c1-13-18(21(27)28)6-3-11-24(13)20(26)15-4-2-5-17(12-15)23-19(25)14-7-9-16(22)10-8-14/h2,4-5,7-10,12-13,18H,3,6,11H2,1H3,(H,23,25)(H,27,28)/t13-,18-/m1/s1
InChIKeyUMNCQBVNSHVFTO-FZKQIMNGSA-N
XLogP3.40
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R)-1-(4-benzamidobenzoyl)-2-methylpiperidine-3-carboxylic acid
CID 122115249
1-[3-[(4-fluorobenzoyl)amino]benzoyl]piperidine-3-carboxylic acid
CID 119167379
N-[3-(2-methylpiperidine-1-carbonyl)phenyl]benzamide
CID 2937708
(2R,3R)-2-methyl-1-(3-methylbenzoyl)piperidine-3-carboxylic acid
CID 122114653
4-fluoro-N-[3-(2-methylmorpholine-4-carbonyl)phenyl]benzamide
CID 46430432
N-[3-(4-methylpiperidine-1-carbonyl)phenyl]benzamide
CID 4019473
(2R,3R)-1-(1H-indole-6-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122116493
(2R,3R)-1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115383
N-[1-(3-acetamidobenzoyl)piperidin-4-yl]-4-fluorobenzamide
CID 32508951
1-[3-[(2,6-difluorobenzoyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 119243601
(2S,3S)-1-[3-(2-methoxy-2-oxoethoxy)benzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122116551
1-[(3-fluorophenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79363795

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[3-[(4-fluorobenzoyl)amino]benzoyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-[3-[(4-fluorobenzoyl)amino]benzoyl]-2-methylpiperidine-3-carboxylic acid (CID 122115413) is (2R,3R)-1-[3-[(4-fluorobenzoyl)amino]benzoyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-[3-[(4-fluorobenzoyl)amino]benzoyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-[3-[(4-fluorobenzoyl)amino]benzoyl]-2-methylpiperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1cccc(NC(=O)c2ccc(F)cc2)c1.
What is the InChIKey of (2R,3R)-1-[3-[(4-fluorobenzoyl)amino]benzoyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is UMNCQBVNSHVFTO-FZKQIMNGSA-N. The full InChI is InChI=1S/C21H21FN2O4/c1-13-18(21(27)28)6-3-11-24(13)20(26)15-4-2-5-17(12-15)23-19(25)14-7-9-16(22)10-8-14/h2,4-5,7-10,12-13,18H,3,6,11H2,1H3,(H,23,25)(H,27,28)/t13-,18-/m1/s1.
What are the key properties of (2R,3R)-1-[3-[(4-fluorobenzoyl)amino]benzoyl]-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-[3-[(4-fluorobenzoyl)amino]benzoyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 384.41 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[3-[(4-fluorobenzoyl)amino]benzoyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122115413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).