tert-butyl N-[(2R)-5-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-5-azaspiro[2.4]heptan-2-yl]carbamate

C27H30F3N5O5 — CID 143146609

About tert-butyl N-[(2R)-5-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-5-azaspiro[2.4]heptan-2-yl]carbamate

tert-butyl N-[(2R)-5-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-5-azaspiro[2.4]heptan-2-yl]carbamate (PubChem CID 143146609) has the molecular formula C27H30F3N5O5 and a molecular weight of 561.56 g/mol. Its IUPAC name is tert-butyl N-[(2R)-5-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-5-azaspiro[2.4]heptan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-5-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-5-azaspiro[2.4]heptan-2-yl]carbamate
• PubChem CID: 143146609
• Molecular Formula: C27H30F3N5O5
• Molecular Weight: 561.56 g/mol
• Exact Mass: 561.22
• IUPAC Name: tert-butyl N-[(2R)-5-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-5-azaspiro[2.4]heptan-2-yl]carbamate
• SMILES: COc1ccc(-c2nc(C(=O)N3CCC4(C[C@H]4NC(=O)OC(C)(C)C)C3)c(CN)o2)c2ccc(C(F)(F)F)nc12
• InChI: InChI=1S/C27H30F3N5O5/c1-25(2,3)40-24(37)33-19-11-26(19)9-10-35(13-26)23(36)21-17(12-31)39-22(34-21)15-5-7-16(38-4)20-14(15)6-8-18(32-20)27(28,29)30/h5-8,19H,9-13,31H2,1-4H3,(H,33,37)/t19-,26?/m1/s1
• InChIKey: GTFBCSOHZYUZIL-ICCFGIFFSA-N
• XLogP: 4.51
• TPSA: 132.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.56
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-5-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-5-azaspiro[2.4]heptan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-5-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-5-azaspiro[2.4]heptan-2-yl]carbamate (CID 143146609) is tert-butyl N-[(2R)-5-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-5-azaspiro[2.4]heptan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-5-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-5-azaspiro[2.4]heptan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-5-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-5-azaspiro[2.4]heptan-2-yl]carbamate is COc1ccc(-c2nc(C(=O)N3CCC4(C[C@H]4NC(=O)OC(C)(C)C)C3)c(CN)o2)c2ccc(C(F)(F)F)nc12.

What is the InChIKey of tert-butyl N-[(2R)-5-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-5-azaspiro[2.4]heptan-2-yl]carbamate?

The InChIKey is GTFBCSOHZYUZIL-ICCFGIFFSA-N. The full InChI is InChI=1S/C27H30F3N5O5/c1-25(2,3)40-24(37)33-19-11-26(19)9-10-35(13-26)23(36)21-17(12-31)39-22(34-21)15-5-7-16(38-4)20-14(15)6-8-18(32-20)27(28,29)30/h5-8,19H,9-13,31H2,1-4H3,(H,33,37)/t19-,26?/m1/s1.

What are the key properties of tert-butyl N-[(2R)-5-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-5-azaspiro[2.4]heptan-2-yl]carbamate?

tert-butyl N-[(2R)-5-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-5-azaspiro[2.4]heptan-2-yl]carbamate has a molecular weight of 561.56 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-5-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-5-azaspiro[2.4]heptan-2-yl]carbamate is sourced from PubChem (CID 143146609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).