1-O-tert-butyl 3-O-methyl (4S)-5-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-hydroxypiperidine-1,3-dicarboxylate

C30H43N3O9 — CID 163575071

About 1-O-tert-butyl 3-O-methyl (4S)-5-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-hydroxypiperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (4S)-5-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-hydroxypiperidine-1,3-dicarboxylate (PubChem CID 163575071) has the molecular formula C30H43N3O9 and a molecular weight of 589.69 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (4S)-5-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-hydroxypiperidine-1,3-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 3-O-methyl (4S)-5-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-hydroxypiperidine-1,3-dicarboxylate
• PubChem CID: 163575071
• Molecular Formula: C30H43N3O9
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.30
• IUPAC Name: 1-O-tert-butyl 3-O-methyl (4S)-5-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-hydroxypiperidine-1,3-dicarboxylate
• SMILES: COCCCN1C(=O)C(C)(C)Oc2ccc(N(C(=O)C3CN(C(=O)OC(C)(C)C)CC(C(=O)OC)[C@H]3O)C3CC3)cc21
• InChI: InChI=1S/C30H43N3O9/c1-29(2,3)42-28(38)31-16-20(24(34)21(17-31)26(36)40-7)25(35)33(18-9-10-18)19-11-12-23-22(15-19)32(13-8-14-39-6)27(37)30(4,5)41-23/h11-12,15,18,20-21,24,34H,8-10,13-14,16-17H2,1-7H3/t20?,21?,24-/m0/s1
• InChIKey: GCSZPGHNKXANQA-VUNKPPBISA-N
• XLogP: 2.74
• TPSA: 135.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (4S)-5-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-hydroxypiperidine-1,3-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 3-O-methyl (4S)-5-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-hydroxypiperidine-1,3-dicarboxylate (CID 163575071) is 1-O-tert-butyl 3-O-methyl (4S)-5-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-hydroxypiperidine-1,3-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (4S)-5-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-hydroxypiperidine-1,3-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 3-O-methyl (4S)-5-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-hydroxypiperidine-1,3-dicarboxylate is COCCCN1C(=O)C(C)(C)Oc2ccc(N(C(=O)C3CN(C(=O)OC(C)(C)C)CC(C(=O)OC)[C@H]3O)C3CC3)cc21.

What is the InChIKey of 1-O-tert-butyl 3-O-methyl (4S)-5-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-hydroxypiperidine-1,3-dicarboxylate?

The InChIKey is GCSZPGHNKXANQA-VUNKPPBISA-N. The full InChI is InChI=1S/C30H43N3O9/c1-29(2,3)42-28(38)31-16-20(24(34)21(17-31)26(36)40-7)25(35)33(18-9-10-18)19-11-12-23-22(15-19)32(13-8-14-39-6)27(37)30(4,5)41-23/h11-12,15,18,20-21,24,34H,8-10,13-14,16-17H2,1-7H3/t20?,21?,24-/m0/s1.

What are the key properties of 1-O-tert-butyl 3-O-methyl (4S)-5-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-hydroxypiperidine-1,3-dicarboxylate?

1-O-tert-butyl 3-O-methyl (4S)-5-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-hydroxypiperidine-1,3-dicarboxylate has a molecular weight of 589.69 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 3-O-methyl (4S)-5-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-hydroxypiperidine-1,3-dicarboxylate is sourced from PubChem (CID 163575071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).