tert-butyl (3R,4S)-3-[cyclopropyl-[3-(3-methoxypropyl)-2-oxo-1,3-benzoxazol-5-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate

C37H43N3O6 — CID 58483665

About tert-butyl (3R,4S)-3-[cyclopropyl-[3-(3-methoxypropyl)-2-oxo-1,3-benzoxazol-5-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate

tert-butyl (3R,4S)-3-[cyclopropyl-[3-(3-methoxypropyl)-2-oxo-1,3-benzoxazol-5-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate (PubChem CID 58483665) has the molecular formula C37H43N3O6 and a molecular weight of 625.77 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[cyclopropyl-[3-(3-methoxypropyl)-2-oxo-1,3-benzoxazol-5-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4S)-3-[cyclopropyl-[3-(3-methoxypropyl)-2-oxo-1,3-benzoxazol-5-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate
• PubChem CID: 58483665
• Molecular Formula: C37H43N3O6
• Molecular Weight: 625.77 g/mol
• Exact Mass: 625.32
• IUPAC Name: tert-butyl (3R,4S)-3-[cyclopropyl-[3-(3-methoxypropyl)-2-oxo-1,3-benzoxazol-5-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate
• SMILES: COCCCn1c(=O)oc2ccc(N(C(=O)[C@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3c3cccc(-c4ccccc4)c3)C3CC3)cc21
• InChI: InChI=1S/C37H43N3O6/c1-37(2,3)46-35(42)38-20-18-30(27-13-8-12-26(22-27)25-10-6-5-7-11-25)31(24-38)34(41)40(28-14-15-28)29-16-17-33-32(23-29)39(36(43)45-33)19-9-21-44-4/h5-8,10-13,16-17,22-23,28,30-31H,9,14-15,18-21,24H2,1-4H3/t30-,31+/m1/s1
• InChIKey: HCFYPJPAHPBDNL-JSOSNVBQSA-N
• XLogP: 6.83
• TPSA: 94.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.77
LogP ≤ 5	6.83
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,4S)-3-[cyclopropyl-[3-(3-methoxypropyl)-2-oxo-1,3-benzoxazol-5-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4S)-3-[cyclopropyl-[3-(3-methoxypropyl)-2-oxo-1,3-benzoxazol-5-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate (CID 58483665) is tert-butyl (3R,4S)-3-[cyclopropyl-[3-(3-methoxypropyl)-2-oxo-1,3-benzoxazol-5-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,4S)-3-[cyclopropyl-[3-(3-methoxypropyl)-2-oxo-1,3-benzoxazol-5-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,4S)-3-[cyclopropyl-[3-(3-methoxypropyl)-2-oxo-1,3-benzoxazol-5-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate is COCCCn1c(=O)oc2ccc(N(C(=O)[C@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3c3cccc(-c4ccccc4)c3)C3CC3)cc21.

What is the InChIKey of tert-butyl (3R,4S)-3-[cyclopropyl-[3-(3-methoxypropyl)-2-oxo-1,3-benzoxazol-5-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate?

The InChIKey is HCFYPJPAHPBDNL-JSOSNVBQSA-N. The full InChI is InChI=1S/C37H43N3O6/c1-37(2,3)46-35(42)38-20-18-30(27-13-8-12-26(22-27)25-10-6-5-7-11-25)31(24-38)34(41)40(28-14-15-28)29-16-17-33-32(23-29)39(36(43)45-33)19-9-21-44-4/h5-8,10-13,16-17,22-23,28,30-31H,9,14-15,18-21,24H2,1-4H3/t30-,31+/m1/s1.

What are the key properties of tert-butyl (3R,4S)-3-[cyclopropyl-[3-(3-methoxypropyl)-2-oxo-1,3-benzoxazol-5-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate?

tert-butyl (3R,4S)-3-[cyclopropyl-[3-(3-methoxypropyl)-2-oxo-1,3-benzoxazol-5-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate has a molecular weight of 625.77 g/mol, XLogP of 6.83, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4S)-3-[cyclopropyl-[3-(3-methoxypropyl)-2-oxo-1,3-benzoxazol-5-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 58483665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).