tert-butyl N-[[2-(2-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[2-(4-fluorophenyl)phenyl]cyclopropyl]methyl]carbamate

C36H44BrFN2O4 — CID 69412013

About tert-butyl N-[[2-(2-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[2-(4-fluorophenyl)phenyl]cyclopropyl]methyl]carbamate

tert-butyl N-[[2-(2-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[2-(4-fluorophenyl)phenyl]cyclopropyl]methyl]carbamate (PubChem CID 69412013) has the molecular formula C36H44BrFN2O4 and a molecular weight of 667.66 g/mol. Its IUPAC name is tert-butyl N-[[2-(2-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[2-(4-fluorophenyl)phenyl]cyclopropyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[2-(2-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[2-(4-fluorophenyl)phenyl]cyclopropyl]methyl]carbamate
• PubChem CID: 69412013
• Molecular Formula: C36H44BrFN2O4
• Molecular Weight: 667.66 g/mol
• Exact Mass: 666.25
• IUPAC Name: tert-butyl N-[[2-(2-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[2-(4-fluorophenyl)phenyl]cyclopropyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC1CC1c1ccccc1-c1ccc(F)cc1.CC(C)(C)OC(=O)NCC1CC1c1ccccc1Br
• InChI: InChI=1S/C21H24FNO2.C15H20BrNO2/c1-21(2,3)25-20(24)23-13-15-12-19(15)18-7-5-4-6-17(18)14-8-10-16(22)11-9-14;1-15(2,3)19-14(18)17-9-10-8-12(10)11-6-4-5-7-13(11)16/h4-11,15,19H,12-13H2,1-3H3,(H,23,24);4-7,10,12H,8-9H2,1-3H3,(H,17,18)
• InChIKey: SBWITVBGNUEHRT-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.66
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(2-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[2-(4-fluorophenyl)phenyl]cyclopropyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[2-(2-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[2-(4-fluorophenyl)phenyl]cyclopropyl]methyl]carbamate (CID 69412013) is tert-butyl N-[[2-(2-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[2-(4-fluorophenyl)phenyl]cyclopropyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[2-(2-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[2-(4-fluorophenyl)phenyl]cyclopropyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[2-(2-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[2-(4-fluorophenyl)phenyl]cyclopropyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CC1c1ccccc1-c1ccc(F)cc1.CC(C)(C)OC(=O)NCC1CC1c1ccccc1Br.

What is the InChIKey of tert-butyl N-[[2-(2-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[2-(4-fluorophenyl)phenyl]cyclopropyl]methyl]carbamate?

The InChIKey is SBWITVBGNUEHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO2.C15H20BrNO2/c1-21(2,3)25-20(24)23-13-15-12-19(15)18-7-5-4-6-17(18)14-8-10-16(22)11-9-14;1-15(2,3)19-14(18)17-9-10-8-12(10)11-6-4-5-7-13(11)16/h4-11,15,19H,12-13H2,1-3H3,(H,23,24);4-7,10,12H,8-9H2,1-3H3,(H,17,18).

What are the key properties of tert-butyl N-[[2-(2-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[2-(4-fluorophenyl)phenyl]cyclopropyl]methyl]carbamate?

tert-butyl N-[[2-(2-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[2-(4-fluorophenyl)phenyl]cyclopropyl]methyl]carbamate has a molecular weight of 667.66 g/mol, XLogP of 9.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-(2-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[2-(4-fluorophenyl)phenyl]cyclopropyl]methyl]carbamate is sourced from PubChem (CID 69412013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).