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

C18H22F3NO4 — CID 2762032

IUPAC(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](Cc2ccc(C(F)(F)F)cc2)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)8-11-4-6-13(7-5-11)18(19,20)21/h4-7,12,14H,8-10H2,1-3H3,(H,23,24)/t12-,14+/m1/s1
InChIKeyRQLCPQMSGLKHNN-OCCSQVGLSA-N
MW373.37 g/mol
LogP3.96
Rot. Bonds3

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

(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 2762032) 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-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID2762032
Molecular FormulaC18H22F3NO4
Molecular Weight373.37 g/mol
Exact Mass373.15
IUPAC Name(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](Cc2ccc(C(F)(F)F)cc2)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)8-11-4-6-13(7-5-11)18(19,20)21/h4-7,12,14H,8-10H2,1-3H3,(H,23,24)/t12-,14+/m1/s1
InChIKeyRQLCPQMSGLKHNN-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-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

1-(1,1-Dimethylethyl) 4-phenyl-1,2-pyrrolidinedicarboxylate
CID 4712506
Boc-N-Me-Phe-OH
CID 7010602
2-{[(Tert-butoxy)carbonyl](methyl)amino}-3-phenylpropanoic acid
CID 5240609
(2S,5R)-1-[(tert-butoxy)carbonyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 2755972
2-(((Tert-butoxy)carbonyl)amino)-3-(4-(trifluoromethyl)phenyl)propanoic acid
CID 2756832
Boc-(R)-alpha-(4-fluorobenzyl)-Pro-OH
CID 2761832
1-((Tert-butoxy)carbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 4712505
1-[(Tert-butoxy)carbonyl]-3-phenylpyrrolidine-2-carboxylic acid
CID 4712514
2-Benzyl-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid
CID 5056297
Boc-(S)-alpha-benzyl-Pro-OH
CID 6950294
Boc-(S)-alpha-(4-fluorobenzyl)-Pro-OH
CID 6950511
1-(1,1-Dimethylethyl) (2S,4S)-4-(phenylmethyl)-1,2-pyrrolidinedicarboxylate
CID 11012191

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid (CID 2762032) is (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](Cc2ccc(C(F)(F)F)cc2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RQLCPQMSGLKHNN-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)8-11-4-6-13(7-5-11)18(19,20)21/h4-7,12,14H,8-10H2,1-3H3,(H,23,24)/t12-,14+/m1/s1.
What are the key properties of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[4-(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-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 2762032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).