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

C18H22F3NO4 — CID 2762026

IUPAC(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](Cc2ccccc2C(F)(F)F)C[C@H]1C(=O)O
InChIInChI=1S/C18H22F3NO4/c1-17(2,3)26-16(25)22-10-11(9-14(22)15(23)24)8-12-6-4-5-7-13(12)18(19,20)21/h4-7,11,14H,8-10H2,1-3H3,(H,23,24)/t11-,14+/m1/s1
InChIKeyLXKNKSPHSOFZBM-RISCZKNCSA-N
MW373.37 g/mol
LogP3.96
Rot. Bonds3

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

(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 2762026) 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-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID2762026
Molecular FormulaC18H22F3NO4
Molecular Weight373.37 g/mol
Exact Mass373.15
IUPAC Name(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](Cc2ccccc2C(F)(F)F)C[C@H]1C(=O)O
InChIInChI=1S/C18H22F3NO4/c1-17(2,3)26-16(25)22-10-11(9-14(22)15(23)24)8-12-6-4-5-7-13(12)18(19,20)21/h4-7,11,14H,8-10H2,1-3H3,(H,23,24)/t11-,14+/m1/s1
InChIKeyLXKNKSPHSOFZBM-RISCZKNCSA-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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid (CID 2762026) is (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](Cc2ccccc2C(F)(F)F)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LXKNKSPHSOFZBM-RISCZKNCSA-N. The full InChI is InChI=1S/C18H22F3NO4/c1-17(2,3)26-16(25)22-10-11(9-14(22)15(23)24)8-12-6-4-5-7-13(12)18(19,20)21/h4-7,11,14H,8-10H2,1-3H3,(H,23,24)/t11-,14+/m1/s1.
What are the key properties of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-(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-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 2762026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).