tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-bromoethyl)carbamate

C15H20BrNO4 — CID 69230263

IUPACtert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-bromoethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCBr)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H20BrNO4/c1-15(2,3)21-14(18)17(7-6-16)9-11-4-5-12-13(8-11)20-10-19-12/h4-5,8H,6-7,9-10H2,1-3H3
InChIKeyUKSBHWWIGCHLAT-UHFFFAOYSA-N
MW358.23 g/mol
LogP3.55
Rot. Bonds4

About tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-bromoethyl)carbamate

tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-bromoethyl)carbamate (PubChem CID 69230263) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-bromoethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-bromoethyl)carbamate
PubChem CID69230263
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Nametert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-bromoethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCBr)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H20BrNO4/c1-15(2,3)21-14(18)17(7-6-16)9-11-4-5-12-13(8-11)20-10-19-12/h4-5,8H,6-7,9-10H2,1-3H3
InChIKeyUKSBHWWIGCHLAT-UHFFFAOYSA-N
XLogP3.55
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
CID 63788319
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(methylamino)propyl]carbamate
CID 46899438
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-[[4-(dimethylamino)phenyl]methylamino]propyl]carbamate
CID 68693661
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(pyridin-3-ylmethylamino)propyl]carbamate
CID 68692643
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(1,3-dioxoisoindol-2-yl)carbamate
CID 67089425
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
tert-butyl 4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]piperidine-1-carboxylate
CID 31339965
tert-butyl N-[(4-bromo-3-methylphenyl)methyl]-N-(2-hydroxyethyl)carbamate
CID 70935034
tert-butyl N-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)-N-[[4-(2-prop-2-ynoxyethoxy)phenyl]methyl]carbamate
CID 132523270
tert-butyl 3-[2-(1,3-benzodioxol-5-yl)acetyl]azetidine-1-carboxylate
CID 166440666
benzyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
CID 70700680
1-(1,3-benzodioxol-5-ylmethyl)-1-(2-sulfanylethyl)urea
CID 57276914

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-bromoethyl)carbamate?
The IUPAC name of tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-bromoethyl)carbamate (CID 69230263) is tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-bromoethyl)carbamate.
What is the SMILES notation for tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-bromoethyl)carbamate?
The canonical SMILES for tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-bromoethyl)carbamate is CC(C)(C)OC(=O)N(CCBr)Cc1ccc2c(c1)OCO2.
What is the InChIKey of tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-bromoethyl)carbamate?
The InChIKey is UKSBHWWIGCHLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-15(2,3)21-14(18)17(7-6-16)9-11-4-5-12-13(8-11)20-10-19-12/h4-5,8H,6-7,9-10H2,1-3H3.
What are the key properties of tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-bromoethyl)carbamate?
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-bromoethyl)carbamate has a molecular weight of 358.23 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-bromoethyl)carbamate is sourced from PubChem (CID 69230263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).