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

C17H19F3NO4- — CID 7145940

IUPAC(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
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)/p-1/t11-,12+/m0/s1
InChIKeyYEIKSWABWWUHCZ-NWDGAFQWSA-M
MW358.34 g/mol
LogP2.41
Rot. Bonds2

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

(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate (PubChem CID 7145940) has the molecular formula C17H19F3NO4- and a molecular weight of 358.34 g/mol. Its IUPAC name is (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
PubChem CID7145940
Molecular FormulaC17H19F3NO4-
Molecular Weight358.34 g/mol
Exact Mass358.13
IUPAC Name(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
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)/p-1/t11-,12+/m0/s1
InChIKeyYEIKSWABWWUHCZ-NWDGAFQWSA-M
XLogP2.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 2762151
(3R,4S)-4-(2-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate
CID 156593985
tert-butyl (3S,4S)-3-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 57365020
tert-butyl (3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 118674798
(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-2-ylpyrrolidine-3-carboxylate
CID 7135712
tert-butyl (3S,4R)-3-amino-4-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 39872209
(3R,4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 7145897
(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-2-ylpyrrolidine-3-carboxylate
CID 7145997
1-O-tert-butyl 3-O-methyl 4-[2-propan-2-yloxycarbonyl-3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxylate
CID 69056603
(3R,4R)-4-(2-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51418510
(3R,4R)-4-(2-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441183
tert-butyl (3aR,9bR)-5-oxo-6-(trifluoromethyl)-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate
CID 69056670

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate?
The IUPAC name of (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate (CID 7145940) is (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate?
The canonical SMILES for (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate 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-carboxylate?
The InChIKey is YEIKSWABWWUHCZ-NWDGAFQWSA-M. 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)/p-1/t11-,12+/m0/s1.
What are the key properties of (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate?
(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate has a molecular weight of 358.34 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 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-carboxylate is sourced from PubChem (CID 7145940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).