(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid

C20H21F3N2O5 — CID 58594074

IUPAC(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](Oc2cc(C(F)(F)F)nc3ccccc23)C[C@H]1C(=O)O
InChIInChI=1S/C20H21F3N2O5/c1-19(2,3)30-18(28)25-10-11(8-14(25)17(26)27)29-15-9-16(20(21,22)23)24-13-7-5-4-6-12(13)15/h4-7,9,11,14H,8,10H2,1-3H3,(H,26,27)/t11-,14+/m1/s1
InChIKeyWDLBTSCMYHJHFZ-RISCZKNCSA-N
MW426.39 g/mol
LogP4.09
Rot. Bonds3

About (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid (PubChem CID 58594074) has the molecular formula C20H21F3N2O5 and a molecular weight of 426.39 g/mol. Its IUPAC name is (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid
PubChem CID58594074
Molecular FormulaC20H21F3N2O5
Molecular Weight426.39 g/mol
Exact Mass426.14
IUPAC Name(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](Oc2cc(C(F)(F)F)nc3ccccc23)C[C@H]1C(=O)O
InChIInChI=1S/C20H21F3N2O5/c1-19(2,3)30-18(28)25-10-11(8-14(25)17(26)27)29-15-9-16(20(21,22)23)24-13-7-5-4-6-12(13)15/h4-7,9,11,14H,8,10H2,1-3H3,(H,26,27)/t11-,14+/m1/s1
InChIKeyWDLBTSCMYHJHFZ-RISCZKNCSA-N
XLogP4.09
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid (CID 58594074) is (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](Oc2cc(C(F)(F)F)nc3ccccc23)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid?
The InChIKey is WDLBTSCMYHJHFZ-RISCZKNCSA-N. The full InChI is InChI=1S/C20H21F3N2O5/c1-19(2,3)30-18(28)25-10-11(8-14(25)17(26)27)29-15-9-16(20(21,22)23)24-13-7-5-4-6-12(13)15/h4-7,9,11,14H,8,10H2,1-3H3,(H,26,27)/t11-,14+/m1/s1.
What are the key properties of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid has a molecular weight of 426.39 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58594074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).