methyl 1-(4-fluorobenzoyl)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-3-carboxylate

C15H14F4N2O4 — CID 141443839

IUPACmethyl 1-(4-fluorobenzoyl)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1(NC(=O)C(F)(F)F)CCN(C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C15H14F4N2O4/c1-25-13(24)14(20-12(23)15(17,18)19)6-7-21(8-14)11(22)9-2-4-10(16)5-3-9/h2-5H,6-8H2,1H3,(H,20,23)
InChIKeyGROQRCCEZYKOGH-UHFFFAOYSA-N
MW362.28 g/mol
LogP1.26
Rot. Bonds3

About methyl 1-(4-fluorobenzoyl)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-3-carboxylate

methyl 1-(4-fluorobenzoyl)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-3-carboxylate (PubChem CID 141443839) has the molecular formula C15H14F4N2O4 and a molecular weight of 362.28 g/mol. Its IUPAC name is methyl 1-(4-fluorobenzoyl)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-fluorobenzoyl)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-3-carboxylate
PubChem CID141443839
Molecular FormulaC15H14F4N2O4
Molecular Weight362.28 g/mol
Exact Mass362.09
IUPAC Namemethyl 1-(4-fluorobenzoyl)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1(NC(=O)C(F)(F)F)CCN(C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C15H14F4N2O4/c1-25-13(24)14(20-12(23)15(17,18)19)6-7-21(8-14)11(22)9-2-4-10(16)5-3-9/h2-5H,6-8H2,1H3,(H,20,23)
InChIKeyGROQRCCEZYKOGH-UHFFFAOYSA-N
XLogP1.26
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.28
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(N-Benzoyl)glycylglycine methyl ester
CID 294885
Ethyl 2-[1-(2,4-difluorobenzoyl)-3-oxo-2-piperazinyl]acetate
CID 3841622
methyl 2-[(1-benzoyl-5-methyl-2H-pyrrole-5-carbonyl)amino]acetate
CID 5459692
methyl 2-[[(2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoate
CID 11834480
methyl (4R)-1-benzoyl-2-oxoimidazolidine-4-carboxylate
CID 24761794
Methyl 2-[1-(2,6-difluorobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 3994011
Ethyl 2-benzamido-3,3,3-trifluoro-2-(2-oxopyrrolidin-1-yl)propanoate
CID 658253
(2S,4S)-Methyl 1-acetyl-4-(benzamido)pyrrolidine-2-carboxylate
CID 11942810
methyl (2R)-2-[[(2S)-1-acetyl-4-(3-fluorobenzoyl)piperazine-2-carbonyl]amino]propanoate
CID 7663808
methyl (3,4-difluorobenzoyl)-L-alaninate
CID 47337485
methyl (3-fluoro-4-(trifluoromethyl)benzoyl)-L-alaninate
CID 171341672
1H-Pyrrole-3-carboxylic acid, 4-(2-fluorobenzoylamino)-2-methyl-5-oxo-4-trifluoromethyl-4,5-dihydro-, methyl ester
CID 4622393

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-fluorobenzoyl)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(4-fluorobenzoyl)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-3-carboxylate (CID 141443839) is methyl 1-(4-fluorobenzoyl)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-fluorobenzoyl)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(4-fluorobenzoyl)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-3-carboxylate is COC(=O)C1(NC(=O)C(F)(F)F)CCN(C(=O)c2ccc(F)cc2)C1.
What is the InChIKey of methyl 1-(4-fluorobenzoyl)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-3-carboxylate?
The InChIKey is GROQRCCEZYKOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F4N2O4/c1-25-13(24)14(20-12(23)15(17,18)19)6-7-21(8-14)11(22)9-2-4-10(16)5-3-9/h2-5H,6-8H2,1H3,(H,20,23).
What are the key properties of methyl 1-(4-fluorobenzoyl)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-3-carboxylate?
methyl 1-(4-fluorobenzoyl)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-3-carboxylate has a molecular weight of 362.28 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-fluorobenzoyl)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-3-carboxylate is sourced from PubChem (CID 141443839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).