tert-butyl 3-acetyl-5-[cyclopropyl-[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate

C31H45N3O7 — CID 143499831

About tert-butyl 3-acetyl-5-[cyclopropyl-[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate

tert-butyl 3-acetyl-5-[cyclopropyl-[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 143499831) has the molecular formula C31H45N3O7 and a molecular weight of 571.72 g/mol. Its IUPAC name is tert-butyl 3-acetyl-5-[cyclopropyl-[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-acetyl-5-[cyclopropyl-[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate
• PubChem CID: 143499831
• Molecular Formula: C31H45N3O7
• Molecular Weight: 571.72 g/mol
• Exact Mass: 571.33
• IUPAC Name: tert-butyl 3-acetyl-5-[cyclopropyl-[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate
• SMILES: COCCCCN1C(=O)C(C)(C)Oc2ccc(N(C(=O)C3CC(C(C)=O)CN(C(=O)OC(C)(C)C)C3)C3CC3)cc21
• InChI: InChI=1S/C31H45N3O7/c1-20(35)21-16-22(19-32(18-21)29(38)41-30(2,3)4)27(36)34(23-10-11-23)24-12-13-26-25(17-24)33(14-8-9-15-39-7)28(37)31(5,6)40-26/h12-13,17,21-23H,8-11,14-16,18-19H2,1-7H3
• InChIKey: IWDUANCTGVTJRX-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 105.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.72
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-acetyl-5-[cyclopropyl-[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-acetyl-5-[cyclopropyl-[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate (CID 143499831) is tert-butyl 3-acetyl-5-[cyclopropyl-[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-acetyl-5-[cyclopropyl-[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-acetyl-5-[cyclopropyl-[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate is COCCCCN1C(=O)C(C)(C)Oc2ccc(N(C(=O)C3CC(C(C)=O)CN(C(=O)OC(C)(C)C)C3)C3CC3)cc21.

What is the InChIKey of tert-butyl 3-acetyl-5-[cyclopropyl-[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate?

The InChIKey is IWDUANCTGVTJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O7/c1-20(35)21-16-22(19-32(18-21)29(38)41-30(2,3)4)27(36)34(23-10-11-23)24-12-13-26-25(17-24)33(14-8-9-15-39-7)28(37)31(5,6)40-26/h12-13,17,21-23H,8-11,14-16,18-19H2,1-7H3.

What are the key properties of tert-butyl 3-acetyl-5-[cyclopropyl-[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate?

tert-butyl 3-acetyl-5-[cyclopropyl-[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 571.72 g/mol, XLogP of 4.57, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-acetyl-5-[cyclopropyl-[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 143499831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).