tert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(2-methylprop-2-enyl)carbamate

C17H22BrNO4 — CID 102404976

IUPACtert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(2-methylprop-2-enyl)carbamate
SMILESC=C(C)CN(Cc1cc2c(cc1Br)OCO2)C(=O)OC(C)(C)C
InChIInChI=1S/C17H22BrNO4/c1-11(2)8-19(16(20)23-17(3,4)5)9-12-6-14-15(7-13(12)18)22-10-21-14/h6-7H,1,8-10H2,2-5H3
InChIKeyNRAHGDZZWZTPKJ-UHFFFAOYSA-N
MW384.27 g/mol
LogP4.49
Rot. Bonds4

About tert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(2-methylprop-2-enyl)carbamate

tert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(2-methylprop-2-enyl)carbamate (PubChem CID 102404976) has the molecular formula C17H22BrNO4 and a molecular weight of 384.27 g/mol. Its IUPAC name is tert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(2-methylprop-2-enyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(2-methylprop-2-enyl)carbamate
PubChem CID102404976
Molecular FormulaC17H22BrNO4
Molecular Weight384.27 g/mol
Exact Mass383.07
IUPAC Nametert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(2-methylprop-2-enyl)carbamate
SMILESC=C(C)CN(Cc1cc2c(cc1Br)OCO2)C(=O)OC(C)(C)C
InChIInChI=1S/C17H22BrNO4/c1-11(2)8-19(16(20)23-17(3,4)5)9-12-6-14-15(7-13(12)18)22-10-21-14/h6-7H,1,8-10H2,2-5H3
InChIKeyNRAHGDZZWZTPKJ-UHFFFAOYSA-N
XLogP4.49
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(2-methylprop-2-enyl)carbamate?
The IUPAC name of tert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(2-methylprop-2-enyl)carbamate (CID 102404976) is tert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(2-methylprop-2-enyl)carbamate.
What is the SMILES notation for tert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(2-methylprop-2-enyl)carbamate?
The canonical SMILES for tert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(2-methylprop-2-enyl)carbamate is C=C(C)CN(Cc1cc2c(cc1Br)OCO2)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(2-methylprop-2-enyl)carbamate?
The InChIKey is NRAHGDZZWZTPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO4/c1-11(2)8-19(16(20)23-17(3,4)5)9-12-6-14-15(7-13(12)18)22-10-21-14/h6-7H,1,8-10H2,2-5H3.
What are the key properties of tert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(2-methylprop-2-enyl)carbamate?
tert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(2-methylprop-2-enyl)carbamate has a molecular weight of 384.27 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(2-methylprop-2-enyl)carbamate is sourced from PubChem (CID 102404976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).