tert-butyl (3R)-3-[[4-but-3-enyl-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

C29H40F3N3O5 — CID 67331220

About tert-butyl (3R)-3-[[4-but-3-enyl-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[4-but-3-enyl-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 67331220) has the molecular formula C29H40F3N3O5 and a molecular weight of 567.65 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-but-3-enyl-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[4-but-3-enyl-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
• PubChem CID: 67331220
• Molecular Formula: C29H40F3N3O5
• Molecular Weight: 567.65 g/mol
• Exact Mass: 567.29
• IUPAC Name: tert-butyl (3R)-3-[[4-but-3-enyl-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
• SMILES: C=CCCN1C(=O)C(C)(C)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc21
• InChI: InChI=1S/C29H40F3N3O5/c1-9-10-14-34-22-15-20(21(29(30,31)32)16-23(22)39-28(7,8)25(34)37)24(36)35(18(2)3)19-12-11-13-33(17-19)26(38)40-27(4,5)6/h9,15-16,18-19H,1,10-14,17H2,2-8H3/t19-/m1/s1
• InChIKey: PIBQZFGYORFYQD-LJQANCHMSA-N
• XLogP: 6.04
• TPSA: 79.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.65
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[4-but-3-enyl-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[4-but-3-enyl-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (CID 67331220) is tert-butyl (3R)-3-[[4-but-3-enyl-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[4-but-3-enyl-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[4-but-3-enyl-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is C=CCCN1C(=O)C(C)(C)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc21.

What is the InChIKey of tert-butyl (3R)-3-[[4-but-3-enyl-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

The InChIKey is PIBQZFGYORFYQD-LJQANCHMSA-N. The full InChI is InChI=1S/C29H40F3N3O5/c1-9-10-14-34-22-15-20(21(29(30,31)32)16-23(22)39-28(7,8)25(34)37)24(36)35(18(2)3)19-12-11-13-33(17-19)26(38)40-27(4,5)6/h9,15-16,18-19H,1,10-14,17H2,2-8H3/t19-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[4-but-3-enyl-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[4-but-3-enyl-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 567.65 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[4-but-3-enyl-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 67331220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).