tert-butyl N-[[4-[[(3R)-3-[(4-bromo-2-fluorophenyl)carbamoyl]bicyclo[2.1.1]hexane-1-carbonyl]amino]phenyl]methyl]carbamate

C26H29BrFN3O4 — CID 166477091

About tert-butyl N-[[4-[[(3R)-3-[(4-bromo-2-fluorophenyl)carbamoyl]bicyclo[2.1.1]hexane-1-carbonyl]amino]phenyl]methyl]carbamate

tert-butyl N-[[4-[[(3R)-3-[(4-bromo-2-fluorophenyl)carbamoyl]bicyclo[2.1.1]hexane-1-carbonyl]amino]phenyl]methyl]carbamate (PubChem CID 166477091) has the molecular formula C26H29BrFN3O4 and a molecular weight of 546.44 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(3R)-3-[(4-bromo-2-fluorophenyl)carbamoyl]bicyclo[2.1.1]hexane-1-carbonyl]amino]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[[(3R)-3-[(4-bromo-2-fluorophenyl)carbamoyl]bicyclo[2.1.1]hexane-1-carbonyl]amino]phenyl]methyl]carbamate
• PubChem CID: 166477091
• Molecular Formula: C26H29BrFN3O4
• Molecular Weight: 546.44 g/mol
• Exact Mass: 545.13
• IUPAC Name: tert-butyl N-[[4-[[(3R)-3-[(4-bromo-2-fluorophenyl)carbamoyl]bicyclo[2.1.1]hexane-1-carbonyl]amino]phenyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCc1ccc(NC(=O)C23CC(C2)[C@H](C(=O)Nc2ccc(Br)cc2F)C3)cc1
• InChI: InChI=1S/C26H29BrFN3O4/c1-25(2,3)35-24(34)29-14-15-4-7-18(8-5-15)30-23(33)26-11-16(12-26)19(13-26)22(32)31-21-9-6-17(27)10-20(21)28/h4-10,16,19H,11-14H2,1-3H3,(H,29,34)(H,30,33)(H,31,32)/t16?,19-,26?/m1/s1
• InChIKey: OQCQNSQPECFZJS-KDYRLESKSA-N
• XLogP: 5.61
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.44
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(3R)-3-[(4-bromo-2-fluorophenyl)carbamoyl]bicyclo[2.1.1]hexane-1-carbonyl]amino]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[[(3R)-3-[(4-bromo-2-fluorophenyl)carbamoyl]bicyclo[2.1.1]hexane-1-carbonyl]amino]phenyl]methyl]carbamate (CID 166477091) is tert-butyl N-[[4-[[(3R)-3-[(4-bromo-2-fluorophenyl)carbamoyl]bicyclo[2.1.1]hexane-1-carbonyl]amino]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[[(3R)-3-[(4-bromo-2-fluorophenyl)carbamoyl]bicyclo[2.1.1]hexane-1-carbonyl]amino]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[[(3R)-3-[(4-bromo-2-fluorophenyl)carbamoyl]bicyclo[2.1.1]hexane-1-carbonyl]amino]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(NC(=O)C23CC(C2)[C@H](C(=O)Nc2ccc(Br)cc2F)C3)cc1.

What is the InChIKey of tert-butyl N-[[4-[[(3R)-3-[(4-bromo-2-fluorophenyl)carbamoyl]bicyclo[2.1.1]hexane-1-carbonyl]amino]phenyl]methyl]carbamate?

The InChIKey is OQCQNSQPECFZJS-KDYRLESKSA-N. The full InChI is InChI=1S/C26H29BrFN3O4/c1-25(2,3)35-24(34)29-14-15-4-7-18(8-5-15)30-23(33)26-11-16(12-26)19(13-26)22(32)31-21-9-6-17(27)10-20(21)28/h4-10,16,19H,11-14H2,1-3H3,(H,29,34)(H,30,33)(H,31,32)/t16?,19-,26?/m1/s1.

What are the key properties of tert-butyl N-[[4-[[(3R)-3-[(4-bromo-2-fluorophenyl)carbamoyl]bicyclo[2.1.1]hexane-1-carbonyl]amino]phenyl]methyl]carbamate?

tert-butyl N-[[4-[[(3R)-3-[(4-bromo-2-fluorophenyl)carbamoyl]bicyclo[2.1.1]hexane-1-carbonyl]amino]phenyl]methyl]carbamate has a molecular weight of 546.44 g/mol, XLogP of 5.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[[(3R)-3-[(4-bromo-2-fluorophenyl)carbamoyl]bicyclo[2.1.1]hexane-1-carbonyl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 166477091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).