tert-butyl (3R)-3-[[8-fluoro-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

C29H44FN3O6 — CID 91217068

About tert-butyl (3R)-3-[[8-fluoro-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[8-fluoro-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 91217068) has the molecular formula C29H44FN3O6 and a molecular weight of 549.68 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[8-fluoro-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[8-fluoro-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
• PubChem CID: 91217068
• Molecular Formula: C29H44FN3O6
• Molecular Weight: 549.68 g/mol
• Exact Mass: 549.32
• IUPAC Name: tert-butyl (3R)-3-[[8-fluoro-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
• SMILES: COCCCCN1C(=O)C(C)(C)Oc2c(F)cc(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc21
• InChI: InChI=1S/C29H44FN3O6/c1-19(2)33(21-12-11-13-31(18-21)27(36)39-28(3,4)5)25(34)20-16-22(30)24-23(17-20)32(14-9-10-15-37-8)26(35)29(6,7)38-24/h16-17,19,21H,9-15,18H2,1-8H3/t21-/m1/s1
• InChIKey: XPPZSZYIRJVDTB-OAQYLSRUSA-N
• XLogP: 5.01
• TPSA: 88.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.68
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[8-fluoro-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[8-fluoro-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (CID 91217068) is tert-butyl (3R)-3-[[8-fluoro-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[8-fluoro-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[8-fluoro-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is COCCCCN1C(=O)C(C)(C)Oc2c(F)cc(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-[[8-fluoro-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

The InChIKey is XPPZSZYIRJVDTB-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H44FN3O6/c1-19(2)33(21-12-11-13-31(18-21)27(36)39-28(3,4)5)25(34)20-16-22(30)24-23(17-20)32(14-9-10-15-37-8)26(35)29(6,7)38-24/h16-17,19,21H,9-15,18H2,1-8H3/t21-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[8-fluoro-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[8-fluoro-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 549.68 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[8-fluoro-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 91217068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).