tert-butyl N-[(5-bromo-2,3,4-trimethylphenyl)methyl]-N-cyclopropylcarbamate

C18H26BrNO2 — CID 58170867

IUPACtert-butyl N-[(5-bromo-2,3,4-trimethylphenyl)methyl]-N-cyclopropylcarbamate
SMILESCc1c(Br)cc(CN(C(=O)OC(C)(C)C)C2CC2)c(C)c1C
InChIInChI=1S/C18H26BrNO2/c1-11-12(2)14(9-16(19)13(11)3)10-20(15-7-8-15)17(21)22-18(4,5)6/h9,15H,7-8,10H2,1-6H3
InChIKeyZGRFEBAJLKVTJJ-UHFFFAOYSA-N
MW368.32 g/mol
LogP5.27
Rot. Bonds3

About tert-butyl N-[(5-bromo-2,3,4-trimethylphenyl)methyl]-N-cyclopropylcarbamate

tert-butyl N-[(5-bromo-2,3,4-trimethylphenyl)methyl]-N-cyclopropylcarbamate (PubChem CID 58170867) has the molecular formula C18H26BrNO2 and a molecular weight of 368.32 g/mol. Its IUPAC name is tert-butyl N-[(5-bromo-2,3,4-trimethylphenyl)methyl]-N-cyclopropylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-bromo-2,3,4-trimethylphenyl)methyl]-N-cyclopropylcarbamate
PubChem CID58170867
Molecular FormulaC18H26BrNO2
Molecular Weight368.32 g/mol
Exact Mass367.11
IUPAC Nametert-butyl N-[(5-bromo-2,3,4-trimethylphenyl)methyl]-N-cyclopropylcarbamate
SMILESCc1c(Br)cc(CN(C(=O)OC(C)(C)C)C2CC2)c(C)c1C
InChIInChI=1S/C18H26BrNO2/c1-11-12(2)14(9-16(19)13(11)3)10-20(15-7-8-15)17(21)22-18(4,5)6/h9,15H,7-8,10H2,1-6H3
InChIKeyZGRFEBAJLKVTJJ-UHFFFAOYSA-N
XLogP5.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.32
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-bromo-2,3,4-trimethylphenyl)methyl]-N-cyclopropylcarbamate?
The IUPAC name of tert-butyl N-[(5-bromo-2,3,4-trimethylphenyl)methyl]-N-cyclopropylcarbamate (CID 58170867) is tert-butyl N-[(5-bromo-2,3,4-trimethylphenyl)methyl]-N-cyclopropylcarbamate.
What is the SMILES notation for tert-butyl N-[(5-bromo-2,3,4-trimethylphenyl)methyl]-N-cyclopropylcarbamate?
The canonical SMILES for tert-butyl N-[(5-bromo-2,3,4-trimethylphenyl)methyl]-N-cyclopropylcarbamate is Cc1c(Br)cc(CN(C(=O)OC(C)(C)C)C2CC2)c(C)c1C.
What is the InChIKey of tert-butyl N-[(5-bromo-2,3,4-trimethylphenyl)methyl]-N-cyclopropylcarbamate?
The InChIKey is ZGRFEBAJLKVTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrNO2/c1-11-12(2)14(9-16(19)13(11)3)10-20(15-7-8-15)17(21)22-18(4,5)6/h9,15H,7-8,10H2,1-6H3.
What are the key properties of tert-butyl N-[(5-bromo-2,3,4-trimethylphenyl)methyl]-N-cyclopropylcarbamate?
tert-butyl N-[(5-bromo-2,3,4-trimethylphenyl)methyl]-N-cyclopropylcarbamate has a molecular weight of 368.32 g/mol, XLogP of 5.27, 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-2,3,4-trimethylphenyl)methyl]-N-cyclopropylcarbamate is sourced from PubChem (CID 58170867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).