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

C22H23FN2O4 — CID 122115383

IUPAC(2R,3R)-1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-2-methylpiperidine-3-carboxylic acid
SMILESCc1ccc(C(=O)N2CCC[C@@H](C(=O)O)[C@H]2C)cc1NC(=O)c1ccccc1F
InChIInChI=1S/C22H23FN2O4/c1-13-9-10-15(21(27)25-11-5-7-16(14(25)2)22(28)29)12-19(13)24-20(26)17-6-3-4-8-18(17)23/h3-4,6,8-10,12,14,16H,5,7,11H2,1-2H3,(H,24,26)(H,28,29)/t14-,16-/m1/s1
InChIKeyQKYWONSDRRXNEM-GDBMZVCRSA-N
MW398.43 g/mol
LogP3.71
Rot. Bonds4

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

(2R,3R)-1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122115383) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is (2R,3R)-1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122115383
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name(2R,3R)-1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-2-methylpiperidine-3-carboxylic acid
SMILESCc1ccc(C(=O)N2CCC[C@@H](C(=O)O)[C@H]2C)cc1NC(=O)c1ccccc1F
InChIInChI=1S/C22H23FN2O4/c1-13-9-10-15(21(27)25-11-5-7-16(14(25)2)22(28)29)12-19(13)24-20(26)17-6-3-4-8-18(17)23/h3-4,6,8-10,12,14,16H,5,7,11H2,1-2H3,(H,24,26)(H,28,29)/t14-,16-/m1/s1
InChIKeyQKYWONSDRRXNEM-GDBMZVCRSA-N
XLogP3.71
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[5-[2-(4-bromophenyl)pyrrolidine-1-carbonyl]-2-methylphenyl]-2-fluorobenzamide
CID 55898012
1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 55687454
3-fluoro-1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]pyrrolidine-3-carboxylic acid
CID 119259430
4-[[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]cyclohexane-1-carboxylic acid
CID 119230189
(2R,3R)-1-[3-[(4-fluorobenzoyl)amino]benzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115413
methyl 2-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78872591
(2R,3R)-1-(4-benzamidobenzoyl)-2-methylpiperidine-3-carboxylic acid
CID 122115249
N-[5-[(2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carbonyl]-2-methylphenyl]benzamide
CID 97240619
2-[cyclopropyl-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]propanoic acid
CID 119203367
N-[5-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide
CID 78875548
N-[5-[(4aS,8aR)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-2-methylphenyl]-2-fluorobenzamide
CID 172657453
(2R,3R)-2-methyl-1-(3-methylbenzoyl)piperidine-3-carboxylic acid
CID 122114653

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-2-methylpiperidine-3-carboxylic acid (CID 122115383) is (2R,3R)-1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-2-methylpiperidine-3-carboxylic acid is Cc1ccc(C(=O)N2CCC[C@@H](C(=O)O)[C@H]2C)cc1NC(=O)c1ccccc1F.
What is the InChIKey of (2R,3R)-1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is QKYWONSDRRXNEM-GDBMZVCRSA-N. The full InChI is InChI=1S/C22H23FN2O4/c1-13-9-10-15(21(27)25-11-5-7-16(14(25)2)22(28)29)12-19(13)24-20(26)17-6-3-4-8-18(17)23/h3-4,6,8-10,12,14,16H,5,7,11H2,1-2H3,(H,24,26)(H,28,29)/t14-,16-/m1/s1.
What are the key properties of (2R,3R)-1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 398.43 g/mol, XLogP of 3.71, 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-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122115383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).