methyl (2S,4R)-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylate

C17H17F3N2O3 — CID 58593809

IUPACmethyl (2S,4R)-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2cc(C(F)(F)F)nc3ccc(C)cc23)CN1
InChIInChI=1S/C17H17F3N2O3/c1-9-3-4-12-11(5-9)14(7-15(22-12)17(18,19)20)25-10-6-13(21-8-10)16(23)24-2/h3-5,7,10,13,21H,6,8H2,1-2H3/t10-,13+/m1/s1
InChIKeyIOTMTPIIVXTEAV-MFKMUULPSA-N
MW354.33 g/mol
LogP2.84
Rot. Bonds3

About methyl (2S,4R)-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylate

methyl (2S,4R)-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylate (PubChem CID 58593809) has the molecular formula C17H17F3N2O3 and a molecular weight of 354.33 g/mol. Its IUPAC name is methyl (2S,4R)-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylate
PubChem CID58593809
Molecular FormulaC17H17F3N2O3
Molecular Weight354.33 g/mol
Exact Mass354.12
IUPAC Namemethyl (2S,4R)-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2cc(C(F)(F)F)nc3ccc(C)cc23)CN1
InChIInChI=1S/C17H17F3N2O3/c1-9-3-4-12-11(5-9)14(7-15(22-12)17(18,19)20)25-10-6-13(21-8-10)16(23)24-2/h3-5,7,10,13,21H,6,8H2,1-2H3/t10-,13+/m1/s1
InChIKeyIOTMTPIIVXTEAV-MFKMUULPSA-N
XLogP2.84
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylate (CID 58593809) is methyl (2S,4R)-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](Oc2cc(C(F)(F)F)nc3ccc(C)cc23)CN1.
What is the InChIKey of methyl (2S,4R)-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylate?
The InChIKey is IOTMTPIIVXTEAV-MFKMUULPSA-N. The full InChI is InChI=1S/C17H17F3N2O3/c1-9-3-4-12-11(5-9)14(7-15(22-12)17(18,19)20)25-10-6-13(21-8-10)16(23)24-2/h3-5,7,10,13,21H,6,8H2,1-2H3/t10-,13+/m1/s1.
What are the key properties of methyl (2S,4R)-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylate?
methyl (2S,4R)-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylate has a molecular weight of 354.33 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylate is sourced from PubChem (CID 58593809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).