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

C34H35F2N3O6 — CID 58006079

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

tert-butyl (3R,4S)-3-[cyclopropyl-(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]-4-[3-(4-hydroxyphenyl)phenyl]piperidine-1-carboxylate (PubChem CID 58006079) has the molecular formula C34H35F2N3O6 and a molecular weight of 619.67 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[cyclopropyl-(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]-4-[3-(4-hydroxyphenyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4S)-3-[cyclopropyl-(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]-4-[3-(4-hydroxyphenyl)phenyl]piperidine-1-carboxylate
• PubChem CID: 58006079
• Molecular Formula: C34H35F2N3O6
• Molecular Weight: 619.67 g/mol
• Exact Mass: 619.25
• IUPAC Name: tert-butyl (3R,4S)-3-[cyclopropyl-(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]-4-[3-(4-hydroxyphenyl)phenyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@H](c2cccc(-c3ccc(O)cc3)c2)[C@@H](C(=O)N(c2ccc3c(c2)NC(=O)C(F)(F)O3)C2CC2)C1
• InChI: InChI=1S/C34H35F2N3O6/c1-33(2,3)45-32(43)38-16-15-26(22-6-4-5-21(17-22)20-7-12-25(40)13-8-20)27(19-38)30(41)39(23-9-10-23)24-11-14-29-28(18-24)37-31(42)34(35,36)44-29/h4-8,11-14,17-18,23,26-27,40H,9-10,15-16,19H2,1-3H3,(H,37,42)/t26-,27+/m1/s1
• InChIKey: KJDBMKOIOASCIM-SXOMAYOGSA-N
• XLogP: 6.52
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.67
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3R,4S)-3-[cyclopropyl-(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]-4-[3-(4-hydroxyphenyl)phenyl]piperidine-1-carboxylate (CID 58006079) is tert-butyl (3R,4S)-3-[cyclopropyl-(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]-4-[3-(4-hydroxyphenyl)phenyl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (3R,4S)-3-[cyclopropyl-(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]-4-[3-(4-hydroxyphenyl)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](c2cccc(-c3ccc(O)cc3)c2)[C@@H](C(=O)N(c2ccc3c(c2)NC(=O)C(F)(F)O3)C2CC2)C1.

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

The InChIKey is KJDBMKOIOASCIM-SXOMAYOGSA-N. The full InChI is InChI=1S/C34H35F2N3O6/c1-33(2,3)45-32(43)38-16-15-26(22-6-4-5-21(17-22)20-7-12-25(40)13-8-20)27(19-38)30(41)39(23-9-10-23)24-11-14-29-28(18-24)37-31(42)34(35,36)44-29/h4-8,11-14,17-18,23,26-27,40H,9-10,15-16,19H2,1-3H3,(H,37,42)/t26-,27+/m1/s1.

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

tert-butyl (3R,4S)-3-[cyclopropyl-(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]-4-[3-(4-hydroxyphenyl)phenyl]piperidine-1-carboxylate has a molecular weight of 619.67 g/mol, XLogP of 6.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4S)-3-[cyclopropyl-(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]-4-[3-(4-hydroxyphenyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 58006079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).