tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2-fluoro-3-hydroxyphenyl)phenyl]piperidine-1-carboxylate

C38H44FN3O7 — CID 58005850

About tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2-fluoro-3-hydroxyphenyl)phenyl]piperidine-1-carboxylate

tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2-fluoro-3-hydroxyphenyl)phenyl]piperidine-1-carboxylate (PubChem CID 58005850) has the molecular formula C38H44FN3O7 and a molecular weight of 673.78 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2-fluoro-3-hydroxyphenyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2-fluoro-3-hydroxyphenyl)phenyl]piperidine-1-carboxylate
• PubChem CID: 58005850
• Molecular Formula: C38H44FN3O7
• Molecular Weight: 673.78 g/mol
• Exact Mass: 673.32
• IUPAC Name: tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2-fluoro-3-hydroxyphenyl)phenyl]piperidine-1-carboxylate
• SMILES: COCCCN1C(=O)COc2ccc(N(C(=O)[C@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3c3cccc(-c4cccc(O)c4F)c3)C3CC3)cc21
• InChI: InChI=1S/C38H44FN3O7/c1-38(2,3)49-37(46)40-18-16-28(24-8-5-9-25(20-24)29-10-6-11-32(43)35(29)39)30(22-40)36(45)42(26-12-13-26)27-14-15-33-31(21-27)41(17-7-19-47-4)34(44)23-48-33/h5-6,8-11,14-15,20-21,26,28,30,43H,7,12-13,16-19,22-23H2,1-4H3/t28-,30+/m1/s1
• InChIKey: JGMMWOAPQKPZAA-DGPALRBDSA-N
• XLogP: 6.50
• TPSA: 108.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.78
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
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,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2-fluoro-3-hydroxyphenyl)phenyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2-fluoro-3-hydroxyphenyl)phenyl]piperidine-1-carboxylate (CID 58005850) is tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2-fluoro-3-hydroxyphenyl)phenyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2-fluoro-3-hydroxyphenyl)phenyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2-fluoro-3-hydroxyphenyl)phenyl]piperidine-1-carboxylate is COCCCN1C(=O)COc2ccc(N(C(=O)[C@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3c3cccc(-c4cccc(O)c4F)c3)C3CC3)cc21.

What is the InChIKey of tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2-fluoro-3-hydroxyphenyl)phenyl]piperidine-1-carboxylate?

The InChIKey is JGMMWOAPQKPZAA-DGPALRBDSA-N. The full InChI is InChI=1S/C38H44FN3O7/c1-38(2,3)49-37(46)40-18-16-28(24-8-5-9-25(20-24)29-10-6-11-32(43)35(29)39)30(22-40)36(45)42(26-12-13-26)27-14-15-33-31(21-27)41(17-7-19-47-4)34(44)23-48-33/h5-6,8-11,14-15,20-21,26,28,30,43H,7,12-13,16-19,22-23H2,1-4H3/t28-,30+/m1/s1.

What are the key properties of tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2-fluoro-3-hydroxyphenyl)phenyl]piperidine-1-carboxylate?

tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2-fluoro-3-hydroxyphenyl)phenyl]piperidine-1-carboxylate has a molecular weight of 673.78 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2-fluoro-3-hydroxyphenyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 58005850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).