[3-(acetyloxymethyl)-4-methylcyclopent-3-en-1-yl] 2-diazoacetate

C11H14N2O4 — CID 135523967

IUPAC[3-(acetyloxymethyl)-4-methylcyclopent-3-en-1-yl] 2-diazoacetate
SMILESCC(=O)OCC1=C(C)CC(OC(=O)C=[N+]=[N-])C1
InChIInChI=1S/C11H14N2O4/c1-7-3-10(17-11(15)5-13-12)4-9(7)6-16-8(2)14/h5,10H,3-4,6H2,1-2H3
InChIKeySGJLPDPBMRIENS-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.87
Rot. Bonds4

About [3-(acetyloxymethyl)-4-methylcyclopent-3-en-1-yl] 2-diazoacetate

[3-(acetyloxymethyl)-4-methylcyclopent-3-en-1-yl] 2-diazoacetate (PubChem CID 135523967) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is [3-(acetyloxymethyl)-4-methylcyclopent-3-en-1-yl] 2-diazoacetate.

Molecular Properties

Compound Name[3-(acetyloxymethyl)-4-methylcyclopent-3-en-1-yl] 2-diazoacetate
PubChem CID135523967
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name[3-(acetyloxymethyl)-4-methylcyclopent-3-en-1-yl] 2-diazoacetate
SMILESCC(=O)OCC1=C(C)CC(OC(=O)C=[N+]=[N-])C1
InChIInChI=1S/C11H14N2O4/c1-7-3-10(17-11(15)5-13-12)4-9(7)6-16-8(2)14/h5,10H,3-4,6H2,1-2H3
InChIKeySGJLPDPBMRIENS-UHFFFAOYSA-N
XLogP0.87
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(acetyloxymethyl)-4-methylcyclopent-3-en-1-yl] 2-diazoacetate?
The IUPAC name of [3-(acetyloxymethyl)-4-methylcyclopent-3-en-1-yl] 2-diazoacetate (CID 135523967) is [3-(acetyloxymethyl)-4-methylcyclopent-3-en-1-yl] 2-diazoacetate.
What is the SMILES notation for [3-(acetyloxymethyl)-4-methylcyclopent-3-en-1-yl] 2-diazoacetate?
The canonical SMILES for [3-(acetyloxymethyl)-4-methylcyclopent-3-en-1-yl] 2-diazoacetate is CC(=O)OCC1=C(C)CC(OC(=O)C=[N+]=[N-])C1.
What is the InChIKey of [3-(acetyloxymethyl)-4-methylcyclopent-3-en-1-yl] 2-diazoacetate?
The InChIKey is SGJLPDPBMRIENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-7-3-10(17-11(15)5-13-12)4-9(7)6-16-8(2)14/h5,10H,3-4,6H2,1-2H3.
What are the key properties of [3-(acetyloxymethyl)-4-methylcyclopent-3-en-1-yl] 2-diazoacetate?
[3-(acetyloxymethyl)-4-methylcyclopent-3-en-1-yl] 2-diazoacetate has a molecular weight of 238.24 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(acetyloxymethyl)-4-methylcyclopent-3-en-1-yl] 2-diazoacetate is sourced from PubChem (CID 135523967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).