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

C17H20F3NO5 — CID 143132757

IUPAC(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(Oc2cccc(C(F)(F)F)c2)C[C@H]1C(=O)O
InChIInChI=1S/C17H20F3NO5/c1-16(2,3)26-15(24)21-9-12(8-13(21)14(22)23)25-11-6-4-5-10(7-11)17(18,19)20/h4-7,12-13H,8-9H2,1-3H3,(H,22,23)/t12?,13-/m0/s1
InChIKeyVFLUPEOVUJOYOE-ABLWVSNPSA-N
MW375.34 g/mol
LogP3.55
Rot. Bonds3

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

(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid (PubChem CID 143132757) has the molecular formula C17H20F3NO5 and a molecular weight of 375.34 g/mol. Its IUPAC name is (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid
PubChem CID143132757
Molecular FormulaC17H20F3NO5
Molecular Weight375.34 g/mol
Exact Mass375.13
IUPAC Name(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(Oc2cccc(C(F)(F)F)c2)C[C@H]1C(=O)O
InChIInChI=1S/C17H20F3NO5/c1-16(2,3)26-15(24)21-9-12(8-13(21)14(22)23)25-11-6-4-5-10(7-11)17(18,19)20/h4-7,12-13H,8-9H2,1-3H3,(H,22,23)/t12?,13-/m0/s1
InChIKeyVFLUPEOVUJOYOE-ABLWVSNPSA-N
XLogP3.55
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S,4R)-methyl 4-hydroxy-1-((E)-3-(3,4-dimethoxyphenyl)acryloyl)pyrrolidine-2-carboxylate
CID 25146956
Z-O-tert-butyl-L-trans-4-hydroxyproline
CID 2802356
Boc-Hyp(Bzl)-OH
CID 11860409
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-hydroxy-4-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 10927235
(2S,4S)-1-((tert-butoxy)carbonyl)-4-phenoxypyrrolidine-2-carboxylic acid
CID 2756009
3-({1-[(Tert-butoxy)carbonyl]pyrrolidin-3-yl}oxy)benzoic acid
CID 22291136
(2R)-1-[2-oxo-2-[2-[3-(trifluoromethyl)phenoxy]ethylamino]ethyl]pyrrolidine-2-carboxylic acid
CID 75384732
N-Boc (2R,3R,4S)-3-fluoro-4-hydroxypyrrolidine-2-carboxylic acid benzyl ester
CID 134358842
N-Boc (2R,3R,4R)-3-fluoro-4-hydroxypyrrolidine-2-carboxylic acid benzyl ester
CID 139427142
Benzyl (2R,3S,4R)-1-Boc-3-fluoro-4-hydroxypyrrolidine-2-carboxylate
CID 139427144
4-Fluorophenyl prolinyl ether
CID 163184926
1-O-tert-butyl 2-O-[4-(trifluoromethyl)phenyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 164666076

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid (CID 143132757) is (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CC(Oc2cccc(C(F)(F)F)c2)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid?
The InChIKey is VFLUPEOVUJOYOE-ABLWVSNPSA-N. The full InChI is InChI=1S/C17H20F3NO5/c1-16(2,3)26-15(24)21-9-12(8-13(21)14(22)23)25-11-6-4-5-10(7-11)17(18,19)20/h4-7,12-13H,8-9H2,1-3H3,(H,22,23)/t12?,13-/m0/s1.
What are the key properties of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid has a molecular weight of 375.34 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 143132757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).