tert-butyl N-[(3-bromo-2-chlorophenyl)methyl]-N-(2-methoxyethyl)carbamate

C15H21BrClNO3 — CID 155804295

IUPACtert-butyl N-[(3-bromo-2-chlorophenyl)methyl]-N-(2-methoxyethyl)carbamate
SMILESCOCCN(Cc1cccc(Br)c1Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C15H21BrClNO3/c1-15(2,3)21-14(19)18(8-9-20-4)10-11-6-5-7-12(16)13(11)17/h5-7H,8-10H2,1-4H3
InChIKeyFNMGOBYLGKFMGP-UHFFFAOYSA-N
MW378.69 g/mol
LogP4.49
Rot. Bonds5

About tert-butyl N-[(3-bromo-2-chlorophenyl)methyl]-N-(2-methoxyethyl)carbamate

tert-butyl N-[(3-bromo-2-chlorophenyl)methyl]-N-(2-methoxyethyl)carbamate (PubChem CID 155804295) has the molecular formula C15H21BrClNO3 and a molecular weight of 378.69 g/mol. Its IUPAC name is tert-butyl N-[(3-bromo-2-chlorophenyl)methyl]-N-(2-methoxyethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-bromo-2-chlorophenyl)methyl]-N-(2-methoxyethyl)carbamate
PubChem CID155804295
Molecular FormulaC15H21BrClNO3
Molecular Weight378.69 g/mol
Exact Mass377.04
IUPAC Nametert-butyl N-[(3-bromo-2-chlorophenyl)methyl]-N-(2-methoxyethyl)carbamate
SMILESCOCCN(Cc1cccc(Br)c1Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C15H21BrClNO3/c1-15(2,3)21-14(19)18(8-9-20-4)10-11-6-5-7-12(16)13(11)17/h5-7H,8-10H2,1-4H3
InChIKeyFNMGOBYLGKFMGP-UHFFFAOYSA-N
XLogP4.49
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.69
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(3-bromo-4-chlorophenyl)methyl]carbamate
CID 163343313
tert-butyl N-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-N-(2-methoxyethyl)carbamate
CID 162497177
tert-butyl N-[(5-bromo-2-chloro-4-fluorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 178598821
tert-Butyl 4-bromo-3-chlorobenzyl(2,2,2-trifluoroethyl)carbamate
CID 155920732
tert-Butyl 4-bromo-3-chloro-2-fluorobenzyl(methyl)carbamate
CID 167530132
tert-Butyl 4-bromo-3-chloro-2-fluorobenzyl(ethyl)carbamate
CID 167530133
tert-Butyl 4-bromo-3-chloro-2-fluorobenzyl(isopropyl)carbamate
CID 167530136
tert-Butyl 4-bromo-2-chloro-5-fluorobenzyl(ethyl)carbamate
CID 176730099
tert-Butyl 4-bromo-2-chloro-5-fluorobenzyl(propyl)carbamate
CID 176730105
tert-Butyl 4-bromo-2-chloro-5-fluorobenzyl(2-methoxyethyl)carbamate
CID 176730113
Tert-butyl 5-bromo-2-chlorobenzylcarbamate
CID 22930432
tert-butyl N-[(4-bromo-2-chlorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 57655985

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-bromo-2-chlorophenyl)methyl]-N-(2-methoxyethyl)carbamate?
The IUPAC name of tert-butyl N-[(3-bromo-2-chlorophenyl)methyl]-N-(2-methoxyethyl)carbamate (CID 155804295) is tert-butyl N-[(3-bromo-2-chlorophenyl)methyl]-N-(2-methoxyethyl)carbamate.
What is the SMILES notation for tert-butyl N-[(3-bromo-2-chlorophenyl)methyl]-N-(2-methoxyethyl)carbamate?
The canonical SMILES for tert-butyl N-[(3-bromo-2-chlorophenyl)methyl]-N-(2-methoxyethyl)carbamate is COCCN(Cc1cccc(Br)c1Cl)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3-bromo-2-chlorophenyl)methyl]-N-(2-methoxyethyl)carbamate?
The InChIKey is FNMGOBYLGKFMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClNO3/c1-15(2,3)21-14(19)18(8-9-20-4)10-11-6-5-7-12(16)13(11)17/h5-7H,8-10H2,1-4H3.
What are the key properties of tert-butyl N-[(3-bromo-2-chlorophenyl)methyl]-N-(2-methoxyethyl)carbamate?
tert-butyl N-[(3-bromo-2-chlorophenyl)methyl]-N-(2-methoxyethyl)carbamate has a molecular weight of 378.69 g/mol, XLogP of 4.49, 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-2-chlorophenyl)methyl]-N-(2-methoxyethyl)carbamate is sourced from PubChem (CID 155804295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).