tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-9-methyl-2-oxo-8-[[4-(trifluoromethoxy)phenyl]methyl]oxonan-3-yl]carbamate

C29H36F3NO5 — CID 118501822

About tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-9-methyl-2-oxo-8-[[4-(trifluoromethoxy)phenyl]methyl]oxonan-3-yl]carbamate

tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-9-methyl-2-oxo-8-[[4-(trifluoromethoxy)phenyl]methyl]oxonan-3-yl]carbamate (PubChem CID 118501822) has the molecular formula C29H36F3NO5 and a molecular weight of 535.60 g/mol. Its IUPAC name is tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-9-methyl-2-oxo-8-[[4-(trifluoromethoxy)phenyl]methyl]oxonan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-9-methyl-2-oxo-8-[[4-(trifluoromethoxy)phenyl]methyl]oxonan-3-yl]carbamate
• PubChem CID: 118501822
• Molecular Formula: C29H36F3NO5
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.25
• IUPAC Name: tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-9-methyl-2-oxo-8-[[4-(trifluoromethoxy)phenyl]methyl]oxonan-3-yl]carbamate
• SMILES: C[C@@H]1OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCC[C@H](Cc2ccccc2)[C@H]1Cc1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C29H36F3NO5/c1-19-24(18-21-13-15-23(16-14-21)37-29(30,31)32)22(17-20-9-6-5-7-10-20)11-8-12-25(26(34)36-19)33-27(35)38-28(2,3)4/h5-7,9-10,13-16,19,22,24-25H,8,11-12,17-18H2,1-4H3,(H,33,35)/t19-,22+,24-,25-/m0/s1
• InChIKey: MESXVIYPDZIYSK-UOYQKJQJSA-N
• XLogP: 6.61
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-9-methyl-2-oxo-8-[[4-(trifluoromethoxy)phenyl]methyl]oxonan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-9-methyl-2-oxo-8-[[4-(trifluoromethoxy)phenyl]methyl]oxonan-3-yl]carbamate (CID 118501822) is tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-9-methyl-2-oxo-8-[[4-(trifluoromethoxy)phenyl]methyl]oxonan-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-9-methyl-2-oxo-8-[[4-(trifluoromethoxy)phenyl]methyl]oxonan-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-9-methyl-2-oxo-8-[[4-(trifluoromethoxy)phenyl]methyl]oxonan-3-yl]carbamate is C[C@@H]1OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCC[C@H](Cc2ccccc2)[C@H]1Cc1ccc(OC(F)(F)F)cc1.

What is the InChIKey of tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-9-methyl-2-oxo-8-[[4-(trifluoromethoxy)phenyl]methyl]oxonan-3-yl]carbamate?

The InChIKey is MESXVIYPDZIYSK-UOYQKJQJSA-N. The full InChI is InChI=1S/C29H36F3NO5/c1-19-24(18-21-13-15-23(16-14-21)37-29(30,31)32)22(17-20-9-6-5-7-10-20)11-8-12-25(26(34)36-19)33-27(35)38-28(2,3)4/h5-7,9-10,13-16,19,22,24-25H,8,11-12,17-18H2,1-4H3,(H,33,35)/t19-,22+,24-,25-/m0/s1.

What are the key properties of tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-9-methyl-2-oxo-8-[[4-(trifluoromethoxy)phenyl]methyl]oxonan-3-yl]carbamate?

tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-9-methyl-2-oxo-8-[[4-(trifluoromethoxy)phenyl]methyl]oxonan-3-yl]carbamate has a molecular weight of 535.60 g/mol, XLogP of 6.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-9-methyl-2-oxo-8-[[4-(trifluoromethoxy)phenyl]methyl]oxonan-3-yl]carbamate is sourced from PubChem (CID 118501822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).