tert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-but-3-enylcarbamate

C17H22BrNO4 — CID 51003145

IUPACtert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-but-3-enylcarbamate
SMILESC=CCCN(Cc1cc2c(cc1Br)OCO2)C(=O)OC(C)(C)C
InChIInChI=1S/C17H22BrNO4/c1-5-6-7-19(16(20)23-17(2,3)4)10-12-8-14-15(9-13(12)18)22-11-21-14/h5,8-9H,1,6-7,10-11H2,2-4H3
InChIKeyQYZPVZJDIVHGSZ-UHFFFAOYSA-N
MW384.27 g/mol
LogP4.49
Rot. Bonds5

About tert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-but-3-enylcarbamate

tert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-but-3-enylcarbamate (PubChem CID 51003145) 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-but-3-enylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-but-3-enylcarbamate
PubChem CID51003145
Molecular FormulaC17H22BrNO4
Molecular Weight384.27 g/mol
Exact Mass383.07
IUPAC Nametert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-but-3-enylcarbamate
SMILESC=CCCN(Cc1cc2c(cc1Br)OCO2)C(=O)OC(C)(C)C
InChIInChI=1S/C17H22BrNO4/c1-5-6-7-19(16(20)23-17(2,3)4)10-12-8-14-15(9-13(12)18)22-11-21-14/h5,8-9H,1,6-7,10-11H2,2-4H3
InChIKeyQYZPVZJDIVHGSZ-UHFFFAOYSA-N
XLogP4.49
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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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Related Compounds

4-(2-(((6-Bromo-1,3-benzodioxol-5-yl)methyl)amino)ethyl)phenol
CID 290548
(2-Benzo[1,3]dioxol-5-yl-ethyl)-(2-bromo-4,5-dimethoxy-benzyl)-amine
CID 2055052
2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 24761422
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromophenyl)-N-methylprop-2-en-1-amine;hydrochloride
CID 145954264
(6-Bromobenzo[d][1,3]dioxol-5-yl)methanamine
CID 10998794
N-(2-Bromo-5-hydroxy-4-methoxybenzyl)-N-(2-(4-hydroxyphenyl)ethyl)formamide
CID 10883406
(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-methoxybenzyl)-2-propenamide
CID 1481501
(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-(2-methoxybenzyl)-2-propenamide
CID 1485130
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromophenyl)-N-ethylprop-2-enamide
CID 9207710
1-[(6-Bromo-1,3-benzodioxol-5-yl)methyl]-5-(trifluoromethyl)pyridin-2-one
CID 8105267
[(6-Bromo-1,3-dioxaindan-5-yl)methyl](methyl)amine hydrochloride
CID 165999763
Cambridge id 5412355
CID 782045

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-but-3-enylcarbamate?
The IUPAC name of tert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-but-3-enylcarbamate (CID 51003145) is tert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-but-3-enylcarbamate.
What is the SMILES notation for tert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-but-3-enylcarbamate?
The canonical SMILES for tert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-but-3-enylcarbamate is C=CCCN(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-but-3-enylcarbamate?
The InChIKey is QYZPVZJDIVHGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO4/c1-5-6-7-19(16(20)23-17(2,3)4)10-12-8-14-15(9-13(12)18)22-11-21-14/h5,8-9H,1,6-7,10-11H2,2-4H3.
What are the key properties of tert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-but-3-enylcarbamate?
tert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-but-3-enylcarbamate has a molecular weight of 384.27 g/mol, XLogP of 4.49, 5 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-but-3-enylcarbamate is sourced from PubChem (CID 51003145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).