tert-butyl (4S)-3-[cyclopropyl-[4-(4-ethoxy-4-oxobutyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-(3-hydroxyphenyl)piperidine-1-carboxylate

C34H43N3O8 — CID 70325087

About tert-butyl (4S)-3-[cyclopropyl-[4-(4-ethoxy-4-oxobutyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-(3-hydroxyphenyl)piperidine-1-carboxylate

tert-butyl (4S)-3-[cyclopropyl-[4-(4-ethoxy-4-oxobutyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-(3-hydroxyphenyl)piperidine-1-carboxylate (PubChem CID 70325087) has the molecular formula C34H43N3O8 and a molecular weight of 621.73 g/mol. Its IUPAC name is tert-butyl (4S)-3-[cyclopropyl-[4-(4-ethoxy-4-oxobutyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-(3-hydroxyphenyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-3-[cyclopropyl-[4-(4-ethoxy-4-oxobutyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-(3-hydroxyphenyl)piperidine-1-carboxylate
• PubChem CID: 70325087
• Molecular Formula: C34H43N3O8
• Molecular Weight: 621.73 g/mol
• Exact Mass: 621.31
• IUPAC Name: tert-butyl (4S)-3-[cyclopropyl-[4-(4-ethoxy-4-oxobutyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-(3-hydroxyphenyl)piperidine-1-carboxylate
• SMILES: CCOC(=O)CCCN1C(=O)COc2ccc(N(C(=O)C3CN(C(=O)OC(C)(C)C)CC[C@@H]3c3cccc(O)c3)C3CC3)cc21
• InChI: InChI=1S/C34H43N3O8/c1-5-43-31(40)10-7-16-36-28-19-24(13-14-29(28)44-21-30(36)39)37(23-11-12-23)32(41)27-20-35(33(42)45-34(2,3)4)17-15-26(27)22-8-6-9-25(38)18-22/h6,8-9,13-14,18-19,23,26-27,38H,5,7,10-12,15-17,20-21H2,1-4H3/t26-,27?/m1/s1
• InChIKey: VKEQOUJJWBOGGG-AVJYQCBHSA-N
• XLogP: 5.00
• TPSA: 125.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.73
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-3-[cyclopropyl-[4-(4-ethoxy-4-oxobutyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-(3-hydroxyphenyl)piperidine-1-carboxylate?

The IUPAC name of tert-butyl (4S)-3-[cyclopropyl-[4-(4-ethoxy-4-oxobutyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-(3-hydroxyphenyl)piperidine-1-carboxylate (CID 70325087) is tert-butyl (4S)-3-[cyclopropyl-[4-(4-ethoxy-4-oxobutyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-(3-hydroxyphenyl)piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (4S)-3-[cyclopropyl-[4-(4-ethoxy-4-oxobutyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-(3-hydroxyphenyl)piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (4S)-3-[cyclopropyl-[4-(4-ethoxy-4-oxobutyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-(3-hydroxyphenyl)piperidine-1-carboxylate is CCOC(=O)CCCN1C(=O)COc2ccc(N(C(=O)C3CN(C(=O)OC(C)(C)C)CC[C@@H]3c3cccc(O)c3)C3CC3)cc21.

What is the InChIKey of tert-butyl (4S)-3-[cyclopropyl-[4-(4-ethoxy-4-oxobutyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-(3-hydroxyphenyl)piperidine-1-carboxylate?

The InChIKey is VKEQOUJJWBOGGG-AVJYQCBHSA-N. The full InChI is InChI=1S/C34H43N3O8/c1-5-43-31(40)10-7-16-36-28-19-24(13-14-29(28)44-21-30(36)39)37(23-11-12-23)32(41)27-20-35(33(42)45-34(2,3)4)17-15-26(27)22-8-6-9-25(38)18-22/h6,8-9,13-14,18-19,23,26-27,38H,5,7,10-12,15-17,20-21H2,1-4H3/t26-,27?/m1/s1.

What are the key properties of tert-butyl (4S)-3-[cyclopropyl-[4-(4-ethoxy-4-oxobutyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-(3-hydroxyphenyl)piperidine-1-carboxylate?

tert-butyl (4S)-3-[cyclopropyl-[4-(4-ethoxy-4-oxobutyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-(3-hydroxyphenyl)piperidine-1-carboxylate has a molecular weight of 621.73 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-3-[cyclopropyl-[4-(4-ethoxy-4-oxobutyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-(3-hydroxyphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 70325087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).