[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-hydroxyethyl] carbamate

C11H13NO5 — CID 3037937

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-hydroxyethyl] carbamate
SMILESNC(=O)OC(O)CC1COc2ccccc2O1
InChIInChI=1S/C11H13NO5/c12-11(14)17-10(13)5-7-6-15-8-3-1-2-4-9(8)16-7/h1-4,7,10,13H,5-6H2,(H2,12,14)
InChIKeyMVALIGSLMJUNEO-UHFFFAOYSA-N
MW239.23 g/mol
LogP0.63
Rot. Bonds3

About [2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-hydroxyethyl] carbamate

[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-hydroxyethyl] carbamate (PubChem CID 3037937) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-hydroxyethyl] carbamate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-hydroxyethyl] carbamate
PubChem CID3037937
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-hydroxyethyl] carbamate
SMILESNC(=O)OC(O)CC1COc2ccccc2O1
InChIInChI=1S/C11H13NO5/c12-11(14)17-10(13)5-7-6-15-8-3-1-2-4-9(8)16-7/h1-4,7,10,13H,5-6H2,(H2,12,14)
InChIKeyMVALIGSLMJUNEO-UHFFFAOYSA-N
XLogP0.63
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydro-1,4-benzodioxin-3-ylmethyl acetate
CID 3744758
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)propane-1,2-diol
CID 79683293
2,3-dihydro-1,4-benzodioxin-3-ylmethanamine
CID 15053
2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]acetate
CID 7304761
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpropanamide;hydrochloride
CID 119267933
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 60718700
4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)butanamide
CID 110185473
(2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-3-methylbutanamide
CID 61260918
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butanediamide;hydrochloride
CID 119955876
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbutanediamide
CID 61259759
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 2,6-difluorobenzoate
CID 2315526
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propan-2-ylacetamide
CID 66568540

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-hydroxyethyl] carbamate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-hydroxyethyl] carbamate (CID 3037937) is [2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-hydroxyethyl] carbamate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-hydroxyethyl] carbamate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-hydroxyethyl] carbamate is NC(=O)OC(O)CC1COc2ccccc2O1.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-hydroxyethyl] carbamate?
The InChIKey is MVALIGSLMJUNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c12-11(14)17-10(13)5-7-6-15-8-3-1-2-4-9(8)16-7/h1-4,7,10,13H,5-6H2,(H2,12,14).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-hydroxyethyl] carbamate?
[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-hydroxyethyl] carbamate has a molecular weight of 239.23 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-hydroxyethyl] carbamate is sourced from PubChem (CID 3037937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).