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

C17H20F3NO4 — CID 2762151

IUPAC(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C17H20F3NO4/c1-16(2,3)25-15(24)21-8-11(12(9-21)14(22)23)10-6-4-5-7-13(10)17(18,19)20/h4-7,11-12H,8-9H2,1-3H3,(H,22,23)/t11-,12+/m0/s1
InChIKeyYEIKSWABWWUHCZ-NWDGAFQWSA-N
MW359.34 g/mol
LogP3.74
Rot. Bonds2

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

(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 2762151) has the molecular formula C17H20F3NO4 and a molecular weight of 359.34 g/mol. Its IUPAC name is (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
PubChem CID2762151
Molecular FormulaC17H20F3NO4
Molecular Weight359.34 g/mol
Exact Mass359.13
IUPAC Name(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C17H20F3NO4/c1-16(2,3)25-15(24)21-8-11(12(9-21)14(22)23)10-6-4-5-7-13(10)17(18,19)20/h4-7,11-12H,8-9H2,1-3H3,(H,22,23)/t11-,12+/m0/s1
InChIKeyYEIKSWABWWUHCZ-NWDGAFQWSA-N
XLogP3.74
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
CID 7145940
(3R,4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 7145897
(3R,4R)-4-(2-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51418510
tert-butyl (3S,4S)-3-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 57365020
(3R,4R)-4-(2-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441183
(3R,4S)-4-(2-ethoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 129493649
tert-butyl (3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 118674798
tert-butyl (3S,4R)-3-amino-4-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 39872209
(3S,4S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51557047
(4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 71164310
(3R,4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 58248370
(3R,4S)-4-(2-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate
CID 156593985

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid (CID 2762151) is (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2C(F)(F)F)C1.
What is the InChIKey of (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is YEIKSWABWWUHCZ-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H20F3NO4/c1-16(2,3)25-15(24)21-8-11(12(9-21)14(22)23)10-6-4-5-7-13(10)17(18,19)20/h4-7,11-12H,8-9H2,1-3H3,(H,22,23)/t11-,12+/m0/s1.
What are the key properties of (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 359.34 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 2762151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).