(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate

C18H21F3NO4- — CID 7145493

IUPAC(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@]1(Cc1ccccc1C(F)(F)F)C(=O)[O-]
InChIInChI=1S/C18H22F3NO4/c1-16(2,3)26-15(25)22-10-6-9-17(22,14(23)24)11-12-7-4-5-8-13(12)18(19,20)21/h4-5,7-8H,6,9-11H2,1-3H3,(H,23,24)/p-1/t17-/m0/s1
InChIKeyVJBNWHRFTFEEAZ-KRWDZBQOSA-M
MW372.36 g/mol
LogP2.77
Rot. Bonds3

About (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate

(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate (PubChem CID 7145493) has the molecular formula C18H21F3NO4- and a molecular weight of 372.36 g/mol. Its IUPAC name is (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
PubChem CID7145493
Molecular FormulaC18H21F3NO4-
Molecular Weight372.36 g/mol
Exact Mass372.14
IUPAC Name(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@]1(Cc1ccccc1C(F)(F)F)C(=O)[O-]
InChIInChI=1S/C18H22F3NO4/c1-16(2,3)26-15(25)22-10-6-9-17(22,14(23)24)11-12-7-4-5-8-13(12)18(19,20)21/h4-5,7-8H,6,9-11H2,1-3H3,(H,23,24)/p-1/t17-/m0/s1
InChIKeyVJBNWHRFTFEEAZ-KRWDZBQOSA-M
XLogP2.77
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 6950565
(2R)-2-[(4-tert-butylphenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 7145572
2-[(2-methylphenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 53398120
(2R)-2-[(3-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 7145394
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylate
CID 6950456
2-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 152697309
tert-butyl 4-methyl-4-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidine-1-carboxylate
CID 22248290
1-O-tert-butyl 2-O-methyl 2-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxylate
CID 113345952
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxylic acid
CID 129096346
tert-butyl 2,2-difluoro-3-(fluoromethyl)-3-phenylpiperidine-1-carboxylate
CID 135390683
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(pyridin-3-ylmethyl)pyrrolidine-2-carboxylic acid
CID 7135694
1-O-tert-butyl 2-O-methyl 2-(furan-2-ylmethyl)pyrrolidine-1,2-dicarboxylate
CID 103886306

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate (CID 7145493) is (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)N1CCC[C@]1(Cc1ccccc1C(F)(F)F)C(=O)[O-].
What is the InChIKey of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is VJBNWHRFTFEEAZ-KRWDZBQOSA-M. The full InChI is InChI=1S/C18H22F3NO4/c1-16(2,3)26-15(25)22-10-6-9-17(22,14(23)24)11-12-7-4-5-8-13(12)18(19,20)21/h4-5,7-8H,6,9-11H2,1-3H3,(H,23,24)/p-1/t17-/m0/s1.
What are the key properties of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 372.36 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 7145493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).