tert-butyl N-[(5-bromo-2-methylphenyl)methyl]-N-cyclopropylcarbamate

C16H22BrNO2 — CID 138985574

IUPACtert-butyl N-[(5-bromo-2-methylphenyl)methyl]-N-cyclopropylcarbamate
SMILESCc1ccc(Br)cc1CN(C(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C16H22BrNO2/c1-11-5-6-13(17)9-12(11)10-18(14-7-8-14)15(19)20-16(2,3)4/h5-6,9,14H,7-8,10H2,1-4H3
InChIKeyXZSUMFHNAJQOHG-UHFFFAOYSA-N
MW340.26 g/mol
LogP4.66
Rot. Bonds3

About tert-butyl N-[(5-bromo-2-methylphenyl)methyl]-N-cyclopropylcarbamate

tert-butyl N-[(5-bromo-2-methylphenyl)methyl]-N-cyclopropylcarbamate (PubChem CID 138985574) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is tert-butyl N-[(5-bromo-2-methylphenyl)methyl]-N-cyclopropylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-bromo-2-methylphenyl)methyl]-N-cyclopropylcarbamate
PubChem CID138985574
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Nametert-butyl N-[(5-bromo-2-methylphenyl)methyl]-N-cyclopropylcarbamate
SMILESCc1ccc(Br)cc1CN(C(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C16H22BrNO2/c1-11-5-6-13(17)9-12(11)10-18(14-7-8-14)15(19)20-16(2,3)4/h5-6,9,14H,7-8,10H2,1-4H3
InChIKeyXZSUMFHNAJQOHG-UHFFFAOYSA-N
XLogP4.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-cyclopropyl-N-[[5-(3-methoxypropyl)-2-methylphenyl]methyl]carbamate
CID 66896979
tert-butyl N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-cyclopropylcarbamate
CID 162340809
tert-butyl N-[[5-bromo-2-(2,2-difluoroethoxy)phenyl]methyl]-N-(oxan-4-yl)carbamate
CID 176514409
tert-butyl N-[(4-bromo-2,5-difluorophenyl)methyl]-N-cyclopropylcarbamate
CID 164572023
tert-butyl N-[(2-bromo-3-chlorophenyl)methyl]-N-cyclopropylcarbamate
CID 162786554
tert-butyl N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]carbamate
CID 63789029
tert-butyl N-[(4-amino-2-chlorophenyl)methyl]-N-cyclopropylcarbamate
CID 69079767
tert-butyl N-cyclopropyl-N-[[4-methoxy-5-(3-methoxypropoxy)-2-methylphenyl]methyl]carbamate
CID 59494673
3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-nitrobenzoic acid
CID 70087450
tert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-cyclopentylcarbamate
CID 167530141
tert-butyl N-[(2-bromo-4-fluorophenyl)methyl]-N-(oxetan-3-yl)carbamate
CID 138986267
tert-butyl N-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-N-propylcarbamate
CID 68911943

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-bromo-2-methylphenyl)methyl]-N-cyclopropylcarbamate?
The IUPAC name of tert-butyl N-[(5-bromo-2-methylphenyl)methyl]-N-cyclopropylcarbamate (CID 138985574) is tert-butyl N-[(5-bromo-2-methylphenyl)methyl]-N-cyclopropylcarbamate.
What is the SMILES notation for tert-butyl N-[(5-bromo-2-methylphenyl)methyl]-N-cyclopropylcarbamate?
The canonical SMILES for tert-butyl N-[(5-bromo-2-methylphenyl)methyl]-N-cyclopropylcarbamate is Cc1ccc(Br)cc1CN(C(=O)OC(C)(C)C)C1CC1.
What is the InChIKey of tert-butyl N-[(5-bromo-2-methylphenyl)methyl]-N-cyclopropylcarbamate?
The InChIKey is XZSUMFHNAJQOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-11-5-6-13(17)9-12(11)10-18(14-7-8-14)15(19)20-16(2,3)4/h5-6,9,14H,7-8,10H2,1-4H3.
What are the key properties of tert-butyl N-[(5-bromo-2-methylphenyl)methyl]-N-cyclopropylcarbamate?
tert-butyl N-[(5-bromo-2-methylphenyl)methyl]-N-cyclopropylcarbamate has a molecular weight of 340.26 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-bromo-2-methylphenyl)methyl]-N-cyclopropylcarbamate is sourced from PubChem (CID 138985574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).