tert-butyl N-[(3-bromo-4-methoxyphenyl)methyl]-N-[(1R)-1-(3-fluorophenyl)ethyl]carbamate

C21H25BrFNO3 — CID 59803154

IUPACtert-butyl N-[(3-bromo-4-methoxyphenyl)methyl]-N-[(1R)-1-(3-fluorophenyl)ethyl]carbamate
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)[C@H](C)c2cccc(F)c2)cc1Br
InChIInChI=1S/C21H25BrFNO3/c1-14(16-7-6-8-17(23)12-16)24(20(25)27-21(2,3)4)13-15-9-10-19(26-5)18(22)11-15/h6-12,14H,13H2,1-5H3/t14-/m1/s1
InChIKeyCOZRIRIUJMAMIN-CQSZACIVSA-N
MW438.34 g/mol
LogP6.10
Rot. Bonds5

About tert-butyl N-[(3-bromo-4-methoxyphenyl)methyl]-N-[(1R)-1-(3-fluorophenyl)ethyl]carbamate

tert-butyl N-[(3-bromo-4-methoxyphenyl)methyl]-N-[(1R)-1-(3-fluorophenyl)ethyl]carbamate (PubChem CID 59803154) has the molecular formula C21H25BrFNO3 and a molecular weight of 438.34 g/mol. Its IUPAC name is tert-butyl N-[(3-bromo-4-methoxyphenyl)methyl]-N-[(1R)-1-(3-fluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-bromo-4-methoxyphenyl)methyl]-N-[(1R)-1-(3-fluorophenyl)ethyl]carbamate
PubChem CID59803154
Molecular FormulaC21H25BrFNO3
Molecular Weight438.34 g/mol
Exact Mass437.10
IUPAC Nametert-butyl N-[(3-bromo-4-methoxyphenyl)methyl]-N-[(1R)-1-(3-fluorophenyl)ethyl]carbamate
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)[C@H](C)c2cccc(F)c2)cc1Br
InChIInChI=1S/C21H25BrFNO3/c1-14(16-7-6-8-17(23)12-16)24(20(25)27-21(2,3)4)13-15-9-10-19(26-5)18(22)11-15/h6-12,14H,13H2,1-5H3/t14-/m1/s1
InChIKeyCOZRIRIUJMAMIN-CQSZACIVSA-N
XLogP6.10
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.34
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-bromo-4-methoxyphenyl)methyl]-N-[(1R)-1-(3-fluorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(3-bromo-4-methoxyphenyl)methyl]-N-[(1R)-1-(3-fluorophenyl)ethyl]carbamate (CID 59803154) is tert-butyl N-[(3-bromo-4-methoxyphenyl)methyl]-N-[(1R)-1-(3-fluorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-bromo-4-methoxyphenyl)methyl]-N-[(1R)-1-(3-fluorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(3-bromo-4-methoxyphenyl)methyl]-N-[(1R)-1-(3-fluorophenyl)ethyl]carbamate is COc1ccc(CN(C(=O)OC(C)(C)C)[C@H](C)c2cccc(F)c2)cc1Br.
What is the InChIKey of tert-butyl N-[(3-bromo-4-methoxyphenyl)methyl]-N-[(1R)-1-(3-fluorophenyl)ethyl]carbamate?
The InChIKey is COZRIRIUJMAMIN-CQSZACIVSA-N. The full InChI is InChI=1S/C21H25BrFNO3/c1-14(16-7-6-8-17(23)12-16)24(20(25)27-21(2,3)4)13-15-9-10-19(26-5)18(22)11-15/h6-12,14H,13H2,1-5H3/t14-/m1/s1.
What are the key properties of tert-butyl N-[(3-bromo-4-methoxyphenyl)methyl]-N-[(1R)-1-(3-fluorophenyl)ethyl]carbamate?
tert-butyl N-[(3-bromo-4-methoxyphenyl)methyl]-N-[(1R)-1-(3-fluorophenyl)ethyl]carbamate has a molecular weight of 438.34 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-bromo-4-methoxyphenyl)methyl]-N-[(1R)-1-(3-fluorophenyl)ethyl]carbamate is sourced from PubChem (CID 59803154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).