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

C15H19BrClNO2 — CID 162786554

IUPACtert-butyl N-[(2-bromo-3-chlorophenyl)methyl]-N-cyclopropylcarbamate
SMILESCC(C)(C)OC(=O)N(Cc1cccc(Cl)c1Br)C1CC1
InChIInChI=1S/C15H19BrClNO2/c1-15(2,3)20-14(19)18(11-7-8-11)9-10-5-4-6-12(17)13(10)16/h4-6,11H,7-9H2,1-3H3
InChIKeyXHESFGUYUHTJBC-UHFFFAOYSA-N
MW360.68 g/mol
LogP5.00
Rot. Bonds3

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

tert-butyl N-[(2-bromo-3-chlorophenyl)methyl]-N-cyclopropylcarbamate (PubChem CID 162786554) has the molecular formula C15H19BrClNO2 and a molecular weight of 360.68 g/mol. Its IUPAC name is tert-butyl N-[(2-bromo-3-chlorophenyl)methyl]-N-cyclopropylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-bromo-3-chlorophenyl)methyl]-N-cyclopropylcarbamate
PubChem CID162786554
Molecular FormulaC15H19BrClNO2
Molecular Weight360.68 g/mol
Exact Mass359.03
IUPAC Nametert-butyl N-[(2-bromo-3-chlorophenyl)methyl]-N-cyclopropylcarbamate
SMILESCC(C)(C)OC(=O)N(Cc1cccc(Cl)c1Br)C1CC1
InChIInChI=1S/C15H19BrClNO2/c1-15(2,3)20-14(19)18(11-7-8-11)9-10-5-4-6-12(17)13(10)16/h4-6,11H,7-9H2,1-3H3
InChIKeyXHESFGUYUHTJBC-UHFFFAOYSA-N
XLogP5.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.68
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl N-[(2-bromo-3-chlorophenyl)methyl]-N-cyclopropylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(4-amino-2-chlorophenyl)methyl]-N-cyclopropylcarbamate
CID 69079767
tert-butyl N-[(5-bromo-2-methylphenyl)methyl]-N-cyclopropylcarbamate
CID 138985574
tert-butyl N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-cyclopropylcarbamate
CID 162340809
tert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-cyclopentylcarbamate
CID 167530141
tert-butyl N-[(4-bromo-2,5-difluorophenyl)methyl]-N-cyclopropylcarbamate
CID 164572023
tert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-prop-2-enylphenyl)methyl]carbamate
CID 66761816
tert-butyl N-[(2-bromo-6-ethoxyphenyl)methyl]-N-cyclopropylcarbamate
CID 171118516
tert-butyl N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]carbamate
CID 63789029
tert-butyl N-[[2-chloro-5-[2-(methylcarbamoyloxy)ethyl]phenyl]methyl]-N-cyclopropylcarbamate
CID 67148615
[1-amino-4-[(2-methylpropan-2-yl)oxycarbonyl-(naphthalen-1-ylmethyl)amino]cyclohexyl] formate
CID 87844484
tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-cyclohexylcarbamate
CID 165413618
tert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanoprop-2-enyl)phenyl]methyl]carbamate
CID 66900731

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-bromo-3-chlorophenyl)methyl]-N-cyclopropylcarbamate?
The IUPAC name of tert-butyl N-[(2-bromo-3-chlorophenyl)methyl]-N-cyclopropylcarbamate (CID 162786554) is tert-butyl N-[(2-bromo-3-chlorophenyl)methyl]-N-cyclopropylcarbamate.
What is the SMILES notation for tert-butyl N-[(2-bromo-3-chlorophenyl)methyl]-N-cyclopropylcarbamate?
The canonical SMILES for tert-butyl N-[(2-bromo-3-chlorophenyl)methyl]-N-cyclopropylcarbamate is CC(C)(C)OC(=O)N(Cc1cccc(Cl)c1Br)C1CC1.
What is the InChIKey of tert-butyl N-[(2-bromo-3-chlorophenyl)methyl]-N-cyclopropylcarbamate?
The InChIKey is XHESFGUYUHTJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClNO2/c1-15(2,3)20-14(19)18(11-7-8-11)9-10-5-4-6-12(17)13(10)16/h4-6,11H,7-9H2,1-3H3.
What are the key properties of tert-butyl N-[(2-bromo-3-chlorophenyl)methyl]-N-cyclopropylcarbamate?
tert-butyl N-[(2-bromo-3-chlorophenyl)methyl]-N-cyclopropylcarbamate has a molecular weight of 360.68 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-bromo-3-chlorophenyl)methyl]-N-cyclopropylcarbamate is sourced from PubChem (CID 162786554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).