(3S,4S)-1-(2-phenylethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylate

C14H15F3NO2- — CID 150040902

IUPAC(3S,4S)-1-(2-phenylethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylate
SMILESO=C([O-])[C@@H]1CN(CCc2ccccc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H16F3NO2/c15-14(16,17)12-9-18(8-11(12)13(19)20)7-6-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,19,20)/p-1/t11-,12-/m1/s1
InChIKeyDJGIVAIDHWKQHW-VXGBXAGGSA-M
MW286.27 g/mol
LogP1.09
Rot. Bonds4

About (3S,4S)-1-(2-phenylethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylate

(3S,4S)-1-(2-phenylethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylate (PubChem CID 150040902) has the molecular formula C14H15F3NO2- and a molecular weight of 286.27 g/mol. Its IUPAC name is (3S,4S)-1-(2-phenylethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(3S,4S)-1-(2-phenylethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylate
PubChem CID150040902
Molecular FormulaC14H15F3NO2-
Molecular Weight286.27 g/mol
Exact Mass286.11
IUPAC Name(3S,4S)-1-(2-phenylethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylate
SMILESO=C([O-])[C@@H]1CN(CCc2ccccc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H16F3NO2/c15-14(16,17)12-9-18(8-11(12)13(19)20)7-6-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,19,20)/p-1/t11-,12-/m1/s1
InChIKeyDJGIVAIDHWKQHW-VXGBXAGGSA-M
XLogP1.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.27
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-phenylethyl)piperidine-3,4-dicarboxylic acid
CID 115918716
(3S,4S)-N-(2-amino-2-oxoethyl)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120963180
(3S,4S)-1-[2-(1-methylbenzimidazol-2-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953984
(3aS,6aR)-2-methyl-5-(2-phenylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 118534999
2,2,2-trifluoro-N-[4-phenyl-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide
CID 174715188
(3S,4S)-1-[2-[benzyl(cyclopropyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954000
(3S,4S)-1-[2-[benzyl(cyclopropyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120953999
2,2,2-trifluoro-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
CID 155907714
3-(2-phenylethyl)-6-oxa-3-azabicyclo[3.1.0]hexane
CID 54116015
(3S,4S)-1-butyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953886
sodium (3S,4R)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 68688042
(3S,4S)-1-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953814

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-phenylethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylate?
The IUPAC name of (3S,4S)-1-(2-phenylethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylate (CID 150040902) is (3S,4S)-1-(2-phenylethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for (3S,4S)-1-(2-phenylethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for (3S,4S)-1-(2-phenylethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylate is O=C([O-])[C@@H]1CN(CCc2ccccc2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(2-phenylethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylate?
The InChIKey is DJGIVAIDHWKQHW-VXGBXAGGSA-M. The full InChI is InChI=1S/C14H16F3NO2/c15-14(16,17)12-9-18(8-11(12)13(19)20)7-6-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,19,20)/p-1/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-1-(2-phenylethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylate?
(3S,4S)-1-(2-phenylethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylate has a molecular weight of 286.27 g/mol, XLogP of 1.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-phenylethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 150040902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).