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

C17H20F3NO5 — CID 24902594

IUPAC(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](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-STQMWFEESA-N
MW375.34 g/mol
LogP3.55
Rot. Bonds3

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

(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid (PubChem CID 24902594) has the molecular formula C17H20F3NO5 and a molecular weight of 375.34 g/mol. Its IUPAC name is (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid
PubChem CID24902594
Molecular FormulaC17H20F3NO5
Molecular Weight375.34 g/mol
Exact Mass375.13
IUPAC Name(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](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-STQMWFEESA-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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid (CID 24902594) is (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](Oc2cccc(C(F)(F)F)c2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid?
The InChIKey is VFLUPEOVUJOYOE-STQMWFEESA-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,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid?
(2S,4S)-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,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 24902594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).