(2S)-1-[5-benzamido-4-oxo-3-(trifluoromethyl)pentanoyl]pyrrolidine-2-carboxylic acid

C18H19F3N2O5 — CID 70580106

IUPAC(2S)-1-[5-benzamido-4-oxo-3-(trifluoromethyl)pentanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(NCC(=O)C(CC(=O)N1CCC[C@H]1C(=O)O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C18H19F3N2O5/c19-18(20,21)12(9-15(25)23-8-4-7-13(23)17(27)28)14(24)10-22-16(26)11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H,22,26)(H,27,28)/t12?,13-/m0/s1
InChIKeyMIWRTHVKEOGWAQ-ABLWVSNPSA-N
MW400.35 g/mol
LogP1.63
Rot. Bonds7

About (2S)-1-[5-benzamido-4-oxo-3-(trifluoromethyl)pentanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[5-benzamido-4-oxo-3-(trifluoromethyl)pentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 70580106) has the molecular formula C18H19F3N2O5 and a molecular weight of 400.35 g/mol. Its IUPAC name is (2S)-1-[5-benzamido-4-oxo-3-(trifluoromethyl)pentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[5-benzamido-4-oxo-3-(trifluoromethyl)pentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID70580106
Molecular FormulaC18H19F3N2O5
Molecular Weight400.35 g/mol
Exact Mass400.12
IUPAC Name(2S)-1-[5-benzamido-4-oxo-3-(trifluoromethyl)pentanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(NCC(=O)C(CC(=O)N1CCC[C@H]1C(=O)O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C18H19F3N2O5/c19-18(20,21)12(9-15(25)23-8-4-7-13(23)17(27)28)14(24)10-22-16(26)11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H,22,26)(H,27,28)/t12?,13-/m0/s1
InChIKeyMIWRTHVKEOGWAQ-ABLWVSNPSA-N
XLogP1.63
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 22665663
(2R)-1-[2-[(3-chlorobenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 78920198
1-[2-[(3-fluorobenzoyl)amino]acetyl]piperidine-2-carboxylic acid
CID 120515000
(2R)-1-(2-benzamidopropanoyl)pyrrolidine-2-carboxylic acid
CID 78920023
(2R)-1-(3-phenylpentanoyl)pyrrolidine-2-carboxylic acid
CID 119372031
(2S)-1-(3,4-diphenylbutanoyl)pyrrolidine-2-carboxylic acid
CID 119364861
1-(2-benzamido-2-phenylacetyl)pyrrolidine-2-carboxylic acid
CID 22665693
(2R)-1-[2-[(2-naphthalen-1-ylacetyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 119371080
1-(3-hydroxybutanoyl)pyrrolidine-2-carboxylic acid
CID 139391002
(2R)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylic acid
CID 78920281
1-[(3S,4S)-6-(2-carboxypyrrolidin-1-yl)-3,4-dihydroxy-6-oxohexanoyl]pyrrolidine-2-carboxylic acid
CID 70274252
(2S)-1-[(2S)-2-benzamido-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 126678475

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-benzamido-4-oxo-3-(trifluoromethyl)pentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[5-benzamido-4-oxo-3-(trifluoromethyl)pentanoyl]pyrrolidine-2-carboxylic acid (CID 70580106) is (2S)-1-[5-benzamido-4-oxo-3-(trifluoromethyl)pentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[5-benzamido-4-oxo-3-(trifluoromethyl)pentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[5-benzamido-4-oxo-3-(trifluoromethyl)pentanoyl]pyrrolidine-2-carboxylic acid is O=C(NCC(=O)C(CC(=O)N1CCC[C@H]1C(=O)O)C(F)(F)F)c1ccccc1.
What is the InChIKey of (2S)-1-[5-benzamido-4-oxo-3-(trifluoromethyl)pentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MIWRTHVKEOGWAQ-ABLWVSNPSA-N. The full InChI is InChI=1S/C18H19F3N2O5/c19-18(20,21)12(9-15(25)23-8-4-7-13(23)17(27)28)14(24)10-22-16(26)11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H,22,26)(H,27,28)/t12?,13-/m0/s1.
What are the key properties of (2S)-1-[5-benzamido-4-oxo-3-(trifluoromethyl)pentanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[5-benzamido-4-oxo-3-(trifluoromethyl)pentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 400.35 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-benzamido-4-oxo-3-(trifluoromethyl)pentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70580106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).