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

C25H27F3N4O6 — CID 11620789

IUPACethyl (2S,4R)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methoxypyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](OC)CN1C(=O)c1nc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)oc1[C@H](C)N
InChIInChI=1S/C25H27F3N4O6/c1-5-37-24(34)16-10-13(35-3)11-32(16)23(33)20-21(12(2)29)38-22(31-20)15-6-8-17(36-4)19-14(15)7-9-18(30-19)25(26,27)28/h6-9,12-13,16H,5,10-11,29H2,1-4H3/t12-,13+,16-/m0/s1
InChIKeyCDMTXSZJZZYSSH-ZENOOKHLSA-N
MW536.51 g/mol
LogP3.73
Rot. Bonds7

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

ethyl (2S,4R)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methoxypyrrolidine-2-carboxylate (PubChem CID 11620789) has the molecular formula C25H27F3N4O6 and a molecular weight of 536.51 g/mol. Its IUPAC name is ethyl (2S,4R)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methoxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4R)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methoxypyrrolidine-2-carboxylate
PubChem CID11620789
Molecular FormulaC25H27F3N4O6
Molecular Weight536.51 g/mol
Exact Mass536.19
IUPAC Nameethyl (2S,4R)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methoxypyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](OC)CN1C(=O)c1nc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)oc1[C@H](C)N
InChIInChI=1S/C25H27F3N4O6/c1-5-37-24(34)16-10-13(35-3)11-32(16)23(33)20-21(12(2)29)38-22(31-20)15-6-8-17(36-4)19-14(15)7-9-18(30-19)25(26,27)28/h6-9,12-13,16H,5,10-11,29H2,1-4H3/t12-,13+,16-/m0/s1
InChIKeyCDMTXSZJZZYSSH-ZENOOKHLSA-N
XLogP3.73
TPSA130.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.51
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4R)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methoxypyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,4R)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methoxypyrrolidine-2-carboxylate (CID 11620789) is ethyl (2S,4R)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methoxypyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,4R)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methoxypyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,4R)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methoxypyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1C[C@@H](OC)CN1C(=O)c1nc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)oc1[C@H](C)N.
What is the InChIKey of ethyl (2S,4R)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methoxypyrrolidine-2-carboxylate?
The InChIKey is CDMTXSZJZZYSSH-ZENOOKHLSA-N. The full InChI is InChI=1S/C25H27F3N4O6/c1-5-37-24(34)16-10-13(35-3)11-32(16)23(33)20-21(12(2)29)38-22(31-20)15-6-8-17(36-4)19-14(15)7-9-18(30-19)25(26,27)28/h6-9,12-13,16H,5,10-11,29H2,1-4H3/t12-,13+,16-/m0/s1.
What are the key properties of ethyl (2S,4R)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methoxypyrrolidine-2-carboxylate?
ethyl (2S,4R)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methoxypyrrolidine-2-carboxylate has a molecular weight of 536.51 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4R)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methoxypyrrolidine-2-carboxylate is sourced from PubChem (CID 11620789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).