tert-butyl (3R)-3-[[4-(4-methoxybutyl)-3-oxospiro[1,4-benzoxazine-2,4'-oxane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

C31H47N3O7 — CID 91542642

About tert-butyl (3R)-3-[[4-(4-methoxybutyl)-3-oxospiro[1,4-benzoxazine-2,4'-oxane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[4-(4-methoxybutyl)-3-oxospiro[1,4-benzoxazine-2,4'-oxane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 91542642) has the molecular formula C31H47N3O7 and a molecular weight of 573.73 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-(4-methoxybutyl)-3-oxospiro[1,4-benzoxazine-2,4'-oxane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[4-(4-methoxybutyl)-3-oxospiro[1,4-benzoxazine-2,4'-oxane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
• PubChem CID: 91542642
• Molecular Formula: C31H47N3O7
• Molecular Weight: 573.73 g/mol
• Exact Mass: 573.34
• IUPAC Name: tert-butyl (3R)-3-[[4-(4-methoxybutyl)-3-oxospiro[1,4-benzoxazine-2,4'-oxane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
• SMILES: COCCCCN1C(=O)C2(CCOCC2)Oc2ccc(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc21
• InChI: InChI=1S/C31H47N3O7/c1-22(2)34(24-10-9-15-32(21-24)29(37)41-30(3,4)5)27(35)23-11-12-26-25(20-23)33(16-7-8-17-38-6)28(36)31(40-26)13-18-39-19-14-31/h11-12,20,22,24H,7-10,13-19,21H2,1-6H3/t24-/m1/s1
• InChIKey: ALAFCKPRXTYXGK-XMMPIXPASA-N
• XLogP: 4.64
• TPSA: 97.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.73
LogP ≤ 5	4.64
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 (3R)-3-[[4-(4-methoxybutyl)-3-oxospiro[1,4-benzoxazine-2,4'-oxane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[4-(4-methoxybutyl)-3-oxospiro[1,4-benzoxazine-2,4'-oxane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (CID 91542642) is tert-butyl (3R)-3-[[4-(4-methoxybutyl)-3-oxospiro[1,4-benzoxazine-2,4'-oxane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (3R)-3-[[4-(4-methoxybutyl)-3-oxospiro[1,4-benzoxazine-2,4'-oxane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is COCCCCN1C(=O)C2(CCOCC2)Oc2ccc(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-(4-methoxybutyl)-3-oxospiro[1,4-benzoxazine-2,4'-oxane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

The InChIKey is ALAFCKPRXTYXGK-XMMPIXPASA-N. The full InChI is InChI=1S/C31H47N3O7/c1-22(2)34(24-10-9-15-32(21-24)29(37)41-30(3,4)5)27(35)23-11-12-26-25(20-23)33(16-7-8-17-38-6)28(36)31(40-26)13-18-39-19-14-31/h11-12,20,22,24H,7-10,13-19,21H2,1-6H3/t24-/m1/s1.

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

tert-butyl (3R)-3-[[4-(4-methoxybutyl)-3-oxospiro[1,4-benzoxazine-2,4'-oxane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 573.73 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[4-(4-methoxybutyl)-3-oxospiro[1,4-benzoxazine-2,4'-oxane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 91542642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).