ethyl (2S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-hydroxy-4-methylpyrrolidine-2-carboxylate

C25H27F3N4O6 — CID 11628007

IUPACethyl (2S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-hydroxy-4-methylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC(C)(O)CN1C(=O)c1nc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)oc1[C@H](C)N
InChIInChI=1S/C25H27F3N4O6/c1-5-37-23(34)15-10-24(3,35)11-32(15)22(33)19-20(12(2)29)38-21(31-19)14-6-8-16(36-4)18-13(14)7-9-17(30-18)25(26,27)28/h6-9,12,15,35H,5,10-11,29H2,1-4H3/t12-,15-,24?/m0/s1
InChIKeyUSZHDZDWNWPEJP-MMIRBQHFSA-N
MW536.51 g/mol
LogP3.47
Rot. Bonds6

About ethyl (2S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-hydroxy-4-methylpyrrolidine-2-carboxylate

ethyl (2S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-hydroxy-4-methylpyrrolidine-2-carboxylate (PubChem CID 11628007) has the molecular formula C25H27F3N4O6 and a molecular weight of 536.51 g/mol. Its IUPAC name is ethyl (2S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-hydroxy-4-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-hydroxy-4-methylpyrrolidine-2-carboxylate
PubChem CID11628007
Molecular FormulaC25H27F3N4O6
Molecular Weight536.51 g/mol
Exact Mass536.19
IUPAC Nameethyl (2S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-hydroxy-4-methylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC(C)(O)CN1C(=O)c1nc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)oc1[C@H](C)N
InChIInChI=1S/C25H27F3N4O6/c1-5-37-23(34)15-10-24(3,35)11-32(15)22(33)19-20(12(2)29)38-21(31-19)14-6-8-16(36-4)18-13(14)7-9-17(30-18)25(26,27)28/h6-9,12,15,35H,5,10-11,29H2,1-4H3/t12-,15-,24?/m0/s1
InChIKeyUSZHDZDWNWPEJP-MMIRBQHFSA-N
XLogP3.47
TPSA141.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.51
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl (2S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-hydroxy-4-methylpyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-hydroxy-4-methylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-hydroxy-4-methylpyrrolidine-2-carboxylate (CID 11628007) is ethyl (2S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-hydroxy-4-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-hydroxy-4-methylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-hydroxy-4-methylpyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1CC(C)(O)CN1C(=O)c1nc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)oc1[C@H](C)N.
What is the InChIKey of ethyl (2S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-hydroxy-4-methylpyrrolidine-2-carboxylate?
The InChIKey is USZHDZDWNWPEJP-MMIRBQHFSA-N. The full InChI is InChI=1S/C25H27F3N4O6/c1-5-37-23(34)15-10-24(3,35)11-32(15)22(33)19-20(12(2)29)38-21(31-19)14-6-8-16(36-4)18-13(14)7-9-17(30-18)25(26,27)28/h6-9,12,15,35H,5,10-11,29H2,1-4H3/t12-,15-,24?/m0/s1.
What are the key properties of ethyl (2S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-hydroxy-4-methylpyrrolidine-2-carboxylate?
ethyl (2S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-hydroxy-4-methylpyrrolidine-2-carboxylate has a molecular weight of 536.51 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-hydroxy-4-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 11628007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).