(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid

C21H23F3N2O5 — CID 58593800

IUPAC(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid
SMILESCc1ccc2nc(C(F)(F)F)cc(O[C@@H]3C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C3)c2c1
InChIInChI=1S/C21H23F3N2O5/c1-11-5-6-14-13(7-11)16(9-17(25-14)21(22,23)24)30-12-8-15(18(27)28)26(10-12)19(29)31-20(2,3)4/h5-7,9,12,15H,8,10H2,1-4H3,(H,27,28)/t12-,15+/m1/s1
InChIKeyAIIFMWGPYXVOES-DOMZBBRYSA-N
MW440.42 g/mol
LogP4.40
Rot. Bonds3

About (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid (PubChem CID 58593800) has the molecular formula C21H23F3N2O5 and a molecular weight of 440.42 g/mol. Its IUPAC name is (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid
PubChem CID58593800
Molecular FormulaC21H23F3N2O5
Molecular Weight440.42 g/mol
Exact Mass440.16
IUPAC Name(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid
SMILESCc1ccc2nc(C(F)(F)F)cc(O[C@@H]3C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C3)c2c1
InChIInChI=1S/C21H23F3N2O5/c1-11-5-6-14-13(7-11)16(9-17(25-14)21(22,23)24)30-12-8-15(18(27)28)26(10-12)19(29)31-20(2,3)4/h5-7,9,12,15H,8,10H2,1-4H3,(H,27,28)/t12-,15+/m1/s1
InChIKeyAIIFMWGPYXVOES-DOMZBBRYSA-N
XLogP4.40
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 54.40
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-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid (CID 58593800) is (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid is Cc1ccc2nc(C(F)(F)F)cc(O[C@@H]3C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C3)c2c1.
What is the InChIKey of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid?
The InChIKey is AIIFMWGPYXVOES-DOMZBBRYSA-N. The full InChI is InChI=1S/C21H23F3N2O5/c1-11-5-6-14-13(7-11)16(9-17(25-14)21(22,23)24)30-12-8-15(18(27)28)26(10-12)19(29)31-20(2,3)4/h5-7,9,12,15H,8,10H2,1-4H3,(H,27,28)/t12-,15+/m1/s1.
What are the key properties of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid has a molecular weight of 440.42 g/mol, XLogP of 4.40, 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-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58593800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).