oxolan-3-ylmethyl 6-amino-1,3-benzodioxole-5-carboxylate

C13H15NO5 — CID 103543566

IUPACoxolan-3-ylmethyl 6-amino-1,3-benzodioxole-5-carboxylate
SMILESNc1cc2c(cc1C(=O)OCC1CCOC1)OCO2
InChIInChI=1S/C13H15NO5/c14-10-4-12-11(18-7-19-12)3-9(10)13(15)17-6-8-1-2-16-5-8/h3-4,8H,1-2,5-7,14H2
InChIKeyJMTSDBBWNSVLHC-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.19
Rot. Bonds3

About oxolan-3-ylmethyl 6-amino-1,3-benzodioxole-5-carboxylate

oxolan-3-ylmethyl 6-amino-1,3-benzodioxole-5-carboxylate (PubChem CID 103543566) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is oxolan-3-ylmethyl 6-amino-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Nameoxolan-3-ylmethyl 6-amino-1,3-benzodioxole-5-carboxylate
PubChem CID103543566
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Nameoxolan-3-ylmethyl 6-amino-1,3-benzodioxole-5-carboxylate
SMILESNc1cc2c(cc1C(=O)OCC1CCOC1)OCO2
InChIInChI=1S/C13H15NO5/c14-10-4-12-11(18-7-19-12)3-9(10)13(15)17-6-8-1-2-16-5-8/h3-4,8H,1-2,5-7,14H2
InChIKeyJMTSDBBWNSVLHC-UHFFFAOYSA-N
XLogP1.19
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxolan-3-ylmethyl 6-amino-1,3-benzodioxole-5-carboxylate?
The IUPAC name of oxolan-3-ylmethyl 6-amino-1,3-benzodioxole-5-carboxylate (CID 103543566) is oxolan-3-ylmethyl 6-amino-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for oxolan-3-ylmethyl 6-amino-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for oxolan-3-ylmethyl 6-amino-1,3-benzodioxole-5-carboxylate is Nc1cc2c(cc1C(=O)OCC1CCOC1)OCO2.
What is the InChIKey of oxolan-3-ylmethyl 6-amino-1,3-benzodioxole-5-carboxylate?
The InChIKey is JMTSDBBWNSVLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c14-10-4-12-11(18-7-19-12)3-9(10)13(15)17-6-8-1-2-16-5-8/h3-4,8H,1-2,5-7,14H2.
What are the key properties of oxolan-3-ylmethyl 6-amino-1,3-benzodioxole-5-carboxylate?
oxolan-3-ylmethyl 6-amino-1,3-benzodioxole-5-carboxylate has a molecular weight of 265.26 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-ylmethyl 6-amino-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 103543566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).