methyl (2S,4R)-1-(2,2-diphenylethyl)-4-[(2-fluorobenzoyl)amino]pyrrolidine-2-carboxylate

C27H27FN2O3 — CID 45488489

IUPACmethyl (2S,4R)-1-(2,2-diphenylethyl)-4-[(2-fluorobenzoyl)amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2F)CN1CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H27FN2O3/c1-33-27(32)25-16-21(29-26(31)22-14-8-9-15-24(22)28)17-30(25)18-23(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-15,21,23,25H,16-18H2,1H3,(H,29,31)/t21-,25+/m1/s1
InChIKeyDFKKHBULJWHSQL-BWKNWUBXSA-N
MW446.52 g/mol
LogP4.00
Rot. Bonds7

About methyl (2S,4R)-1-(2,2-diphenylethyl)-4-[(2-fluorobenzoyl)amino]pyrrolidine-2-carboxylate

methyl (2S,4R)-1-(2,2-diphenylethyl)-4-[(2-fluorobenzoyl)amino]pyrrolidine-2-carboxylate (PubChem CID 45488489) has the molecular formula C27H27FN2O3 and a molecular weight of 446.52 g/mol. Its IUPAC name is methyl (2S,4R)-1-(2,2-diphenylethyl)-4-[(2-fluorobenzoyl)amino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-(2,2-diphenylethyl)-4-[(2-fluorobenzoyl)amino]pyrrolidine-2-carboxylate
PubChem CID45488489
Molecular FormulaC27H27FN2O3
Molecular Weight446.52 g/mol
Exact Mass446.20
IUPAC Namemethyl (2S,4R)-1-(2,2-diphenylethyl)-4-[(2-fluorobenzoyl)amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2F)CN1CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H27FN2O3/c1-33-27(32)25-16-21(29-26(31)22-14-8-9-15-24(22)28)17-30(25)18-23(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-15,21,23,25H,16-18H2,1H3,(H,29,31)/t21-,25+/m1/s1
InChIKeyDFKKHBULJWHSQL-BWKNWUBXSA-N
XLogP4.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S,4R)-1-(2,2-diphenylethyl)-4-[(2-fluorobenzoyl)amino]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

Agg-523
CID 16048422
Npc171139
CID 9832120
Aurantiamide Acetate
CID 10026486
2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 7959031
Benzoylphenylalanyl-alanyl-proline
CID 114973
(2S,4R)-1-(2-acetamidoacetyl)-4-benzamidopyrrolidine-2-carboxylic acid
CID 16737182
1-(5-Benzoylamino-4-oxo-6-phenyl-hexanoyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 44386281
N-benzoyl-4-methylphenylalanylproline
CID 2939573
methyl 2-[[(2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoate
CID 11834480
(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-[[(1S)-1-phenylethyl]carbamoyl]phenyl]propanoic acid
CID 44278795
1-[2-(3-Benzoylamino-2-oxo-4-phenyl-butylamino)-acetyl]-pyrrolidine-2-carboxylic acid
CID 44386400
N-(2-((3S,4S)-4-butoxy-1-(cis-4-phenylcyclohexyl)pyrrolidin-3-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 52950180

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-(2,2-diphenylethyl)-4-[(2-fluorobenzoyl)amino]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-(2,2-diphenylethyl)-4-[(2-fluorobenzoyl)amino]pyrrolidine-2-carboxylate (CID 45488489) is methyl (2S,4R)-1-(2,2-diphenylethyl)-4-[(2-fluorobenzoyl)amino]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-(2,2-diphenylethyl)-4-[(2-fluorobenzoyl)amino]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-(2,2-diphenylethyl)-4-[(2-fluorobenzoyl)amino]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2F)CN1CC(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S,4R)-1-(2,2-diphenylethyl)-4-[(2-fluorobenzoyl)amino]pyrrolidine-2-carboxylate?
The InChIKey is DFKKHBULJWHSQL-BWKNWUBXSA-N. The full InChI is InChI=1S/C27H27FN2O3/c1-33-27(32)25-16-21(29-26(31)22-14-8-9-15-24(22)28)17-30(25)18-23(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-15,21,23,25H,16-18H2,1H3,(H,29,31)/t21-,25+/m1/s1.
What are the key properties of methyl (2S,4R)-1-(2,2-diphenylethyl)-4-[(2-fluorobenzoyl)amino]pyrrolidine-2-carboxylate?
methyl (2S,4R)-1-(2,2-diphenylethyl)-4-[(2-fluorobenzoyl)amino]pyrrolidine-2-carboxylate has a molecular weight of 446.52 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-(2,2-diphenylethyl)-4-[(2-fluorobenzoyl)amino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 45488489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).