(2R)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid

C16H17F3N2O4 — CID 119367466

IUPAC(2R)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)O)C1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C16H17F3N2O4/c17-16(18,19)9-21-8-11(7-13(21)22)14(23)20-12(15(24)25)6-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,20,23)(H,24,25)/t11?,12-/m1/s1
InChIKeyVOUYXSZTEQKFER-PIJUOVFKSA-N
MW358.32 g/mol
LogP1.21
Rot. Bonds6

About (2R)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid

(2R)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 119367466) has the molecular formula C16H17F3N2O4 and a molecular weight of 358.32 g/mol. Its IUPAC name is (2R)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID119367466
Molecular FormulaC16H17F3N2O4
Molecular Weight358.32 g/mol
Exact Mass358.11
IUPAC Name(2R)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)O)C1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C16H17F3N2O4/c17-16(18,19)9-21-8-11(7-13(21)22)14(23)20-12(15(24)25)6-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,20,23)(H,24,25)/t11?,12-/m1/s1
InChIKeyVOUYXSZTEQKFER-PIJUOVFKSA-N
XLogP1.21
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 97185645
3-(1H-indol-3-yl)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid
CID 119201465
(2R)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]pentanoic acid
CID 107562754
(2S)-2-[[(3R)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 124605830
2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 119165639
(3R)-5-oxo-N-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 95130119
(2R)-2-[[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 119367171
(2S)-2-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 119366459
2-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 108803627
(2R)-2-[[(4S)-1-methyl-2-oxopiperidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 97215052
(3S)-5-oxo-N-(2-phenylpropan-2-yl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 95130133
5-oxo-N-[(E)-3-phenylprop-2-enyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 75407299

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid (CID 119367466) is (2R)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid is O=C(N[C@H](Cc1ccccc1)C(=O)O)C1CC(=O)N(CC(F)(F)F)C1.
What is the InChIKey of (2R)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is VOUYXSZTEQKFER-PIJUOVFKSA-N. The full InChI is InChI=1S/C16H17F3N2O4/c17-16(18,19)9-21-8-11(7-13(21)22)14(23)20-12(15(24)25)6-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,20,23)(H,24,25)/t11?,12-/m1/s1.
What are the key properties of (2R)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid?
(2R)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 358.32 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 119367466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).