(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid

C18H22F3NO4 — CID 2762029

IUPAC(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](Cc2cccc(C(F)(F)F)c2)C[C@H]1C(=O)O
InChIInChI=1S/C18H22F3NO4/c1-17(2,3)26-16(25)22-10-12(9-14(22)15(23)24)7-11-5-4-6-13(8-11)18(19,20)21/h4-6,8,12,14H,7,9-10H2,1-3H3,(H,23,24)/t12-,14+/m1/s1
InChIKeyRWCBEYAFNSRYJW-OCCSQVGLSA-N
MW373.37 g/mol
LogP3.96
Rot. Bonds3

About (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 2762029) has the molecular formula C18H22F3NO4 and a molecular weight of 373.37 g/mol. Its IUPAC name is (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID2762029
Molecular FormulaC18H22F3NO4
Molecular Weight373.37 g/mol
Exact Mass373.15
IUPAC Name(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](Cc2cccc(C(F)(F)F)c2)C[C@H]1C(=O)O
InChIInChI=1S/C18H22F3NO4/c1-17(2,3)26-16(25)22-10-12(9-14(22)15(23)24)7-11-5-4-6-13(8-11)18(19,20)21/h4-6,8,12,14H,7,9-10H2,1-3H3,(H,23,24)/t12-,14+/m1/s1
InChIKeyRWCBEYAFNSRYJW-OCCSQVGLSA-N
XLogP3.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid (CID 2762029) is (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](Cc2cccc(C(F)(F)F)c2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RWCBEYAFNSRYJW-OCCSQVGLSA-N. The full InChI is InChI=1S/C18H22F3NO4/c1-17(2,3)26-16(25)22-10-12(9-14(22)15(23)24)7-11-5-4-6-13(8-11)18(19,20)21/h4-6,8,12,14H,7,9-10H2,1-3H3,(H,23,24)/t12-,14+/m1/s1.
What are the key properties of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 373.37 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 2762029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).