ethyl N-[2-(2-oxo-1,3-benzodioxol-5-yl)ethyl]carbamate

C12H13NO5 — CID 71398963

IUPACethyl N-[2-(2-oxo-1,3-benzodioxol-5-yl)ethyl]carbamate
SMILESCCOC(=O)NCCc1ccc2oc(=O)oc2c1
InChIInChI=1S/C12H13NO5/c1-2-16-11(14)13-6-5-8-3-4-9-10(7-8)18-12(15)17-9/h3-4,7H,2,5-6H2,1H3,(H,13,14)
InChIKeyLKDOCENUZVKKTQ-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.67
Rot. Bonds4

About ethyl N-[2-(2-oxo-1,3-benzodioxol-5-yl)ethyl]carbamate

ethyl N-[2-(2-oxo-1,3-benzodioxol-5-yl)ethyl]carbamate (PubChem CID 71398963) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is ethyl N-[2-(2-oxo-1,3-benzodioxol-5-yl)ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(2-oxo-1,3-benzodioxol-5-yl)ethyl]carbamate
PubChem CID71398963
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Nameethyl N-[2-(2-oxo-1,3-benzodioxol-5-yl)ethyl]carbamate
SMILESCCOC(=O)NCCc1ccc2oc(=O)oc2c1
InChIInChI=1S/C12H13NO5/c1-2-16-11(14)13-6-5-8-3-4-9-10(7-8)18-12(15)17-9/h3-4,7H,2,5-6H2,1H3,(H,13,14)
InChIKeyLKDOCENUZVKKTQ-UHFFFAOYSA-N
XLogP1.67
TPSA81.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl N-[2-(3,4-dimethylphenyl)ethyl]carbamate
CID 110787279
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ethyl N-[2-(2,3-dihydro-1H-inden-5-yl)ethyl]carbamate
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ethyl N-[2-(3-chloro-4-hydroxyphenyl)ethyl]carbamate
CID 100965495
ethyl N-[2-(4-fluorophenyl)ethyl]carbamate
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3-[2-(ethoxycarbonylamino)ethyl]benzoic acid
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5-(2-aminoethyl)-1,3-benzodioxol-2-one
CID 84656757
ethyl N-[2-(3,4,5-trimethoxyphenyl)ethyl]carbamate
CID 113095674
sodium ethyl N-(2-phenylethyl)carbamate
CID 20566463
propyl N-[2-(4-methoxy-3-methylphenyl)ethyl]carbamate
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ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(2-oxo-1,3-benzodioxol-5-yl)ethyl]carbamate?
The IUPAC name of ethyl N-[2-(2-oxo-1,3-benzodioxol-5-yl)ethyl]carbamate (CID 71398963) is ethyl N-[2-(2-oxo-1,3-benzodioxol-5-yl)ethyl]carbamate.
What is the SMILES notation for ethyl N-[2-(2-oxo-1,3-benzodioxol-5-yl)ethyl]carbamate?
The canonical SMILES for ethyl N-[2-(2-oxo-1,3-benzodioxol-5-yl)ethyl]carbamate is CCOC(=O)NCCc1ccc2oc(=O)oc2c1.
What is the InChIKey of ethyl N-[2-(2-oxo-1,3-benzodioxol-5-yl)ethyl]carbamate?
The InChIKey is LKDOCENUZVKKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-2-16-11(14)13-6-5-8-3-4-9-10(7-8)18-12(15)17-9/h3-4,7H,2,5-6H2,1H3,(H,13,14).
What are the key properties of ethyl N-[2-(2-oxo-1,3-benzodioxol-5-yl)ethyl]carbamate?
ethyl N-[2-(2-oxo-1,3-benzodioxol-5-yl)ethyl]carbamate has a molecular weight of 251.24 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(2-oxo-1,3-benzodioxol-5-yl)ethyl]carbamate is sourced from PubChem (CID 71398963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).