tert-butyl 3-[[(2S)-2-[(4-methoxyphenyl)methyl]-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

C36H47F3N4O7 — CID 91068493

About tert-butyl 3-[[(2S)-2-[(4-methoxyphenyl)methyl]-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

tert-butyl 3-[[(2S)-2-[(4-methoxyphenyl)methyl]-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 91068493) has the molecular formula C36H47F3N4O7 and a molecular weight of 704.79 g/mol. Its IUPAC name is tert-butyl 3-[[(2S)-2-[(4-methoxyphenyl)methyl]-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[(2S)-2-[(4-methoxyphenyl)methyl]-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
• PubChem CID: 91068493
• Molecular Formula: C36H47F3N4O7
• Molecular Weight: 704.79 g/mol
• Exact Mass: 704.34
• IUPAC Name: tert-butyl 3-[[(2S)-2-[(4-methoxyphenyl)methyl]-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
• SMILES: CCC(=O)NCCN1C(=O)[C@H](Cc2ccc(OC)cc2)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)C3CCCN(C(=O)OC(C)(C)C)C3)cc21
• InChI: InChI=1S/C36H47F3N4O7/c1-8-31(44)40-15-17-42-28-19-26(32(45)43(22(2)3)24-10-9-16-41(21-24)34(47)50-35(4,5)6)27(36(37,38)39)20-29(28)49-30(33(42)46)18-23-11-13-25(48-7)14-12-23/h11-14,19-20,22,24,30H,8-10,15-18,21H2,1-7H3,(H,40,44)/t24?,30-/m0/s1
• InChIKey: VBPSJTXXQFWNHE-FZNWDQQTSA-N
• XLogP: 5.83
• TPSA: 117.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.79
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2S)-2-[(4-methoxyphenyl)methyl]-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[(2S)-2-[(4-methoxyphenyl)methyl]-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (CID 91068493) is tert-butyl 3-[[(2S)-2-[(4-methoxyphenyl)methyl]-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[(2S)-2-[(4-methoxyphenyl)methyl]-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[(2S)-2-[(4-methoxyphenyl)methyl]-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is CCC(=O)NCCN1C(=O)[C@H](Cc2ccc(OC)cc2)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)C3CCCN(C(=O)OC(C)(C)C)C3)cc21.

What is the InChIKey of tert-butyl 3-[[(2S)-2-[(4-methoxyphenyl)methyl]-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

The InChIKey is VBPSJTXXQFWNHE-FZNWDQQTSA-N. The full InChI is InChI=1S/C36H47F3N4O7/c1-8-31(44)40-15-17-42-28-19-26(32(45)43(22(2)3)24-10-9-16-41(21-24)34(47)50-35(4,5)6)27(36(37,38)39)20-29(28)49-30(33(42)46)18-23-11-13-25(48-7)14-12-23/h11-14,19-20,22,24,30H,8-10,15-18,21H2,1-7H3,(H,40,44)/t24?,30-/m0/s1.

What are the key properties of tert-butyl 3-[[(2S)-2-[(4-methoxyphenyl)methyl]-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

tert-butyl 3-[[(2S)-2-[(4-methoxyphenyl)methyl]-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 704.79 g/mol, XLogP of 5.83, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[(2S)-2-[(4-methoxyphenyl)methyl]-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 91068493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).