[(E)-ethylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate

C10H14N2O3 — CID 166662516

IUPAC[(E)-ethylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
SMILESC/C=N/OC(=O)C12CCCC1C(C)=NO2
InChIInChI=1S/C10H14N2O3/c1-3-11-14-9(13)10-6-4-5-8(10)7(2)12-15-10/h3,8H,4-6H2,1-2H3/b11-3+
InChIKeyRRNAWGXIRAIFGH-QDEBKDIKSA-N
MW210.23 g/mol
LogP1.48
Rot. Bonds2

About [(E)-ethylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate

[(E)-ethylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate (PubChem CID 166662516) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is [(E)-ethylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate.

Molecular Properties

Compound Name[(E)-ethylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
PubChem CID166662516
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name[(E)-ethylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
SMILESC/C=N/OC(=O)C12CCCC1C(C)=NO2
InChIInChI=1S/C10H14N2O3/c1-3-11-14-9(13)10-6-4-5-8(10)7(2)12-15-10/h3,8H,4-6H2,1-2H3/b11-3+
InChIKeyRRNAWGXIRAIFGH-QDEBKDIKSA-N
XLogP1.48
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-ethylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The IUPAC name of [(E)-ethylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate (CID 166662516) is [(E)-ethylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate.
What is the SMILES notation for [(E)-ethylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The canonical SMILES for [(E)-ethylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate is C/C=N/OC(=O)C12CCCC1C(C)=NO2.
What is the InChIKey of [(E)-ethylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The InChIKey is RRNAWGXIRAIFGH-QDEBKDIKSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-3-11-14-9(13)10-6-4-5-8(10)7(2)12-15-10/h3,8H,4-6H2,1-2H3/b11-3+.
What are the key properties of [(E)-ethylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
[(E)-ethylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate has a molecular weight of 210.23 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-ethylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate is sourced from PubChem (CID 166662516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).