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

C13H14N2O4 — CID 166662503

IUPAC[(E)-furan-2-ylmethylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
SMILESCC1=NOC2(C(=O)O/N=C/c3ccco3)CCCC12
InChIInChI=1S/C13H14N2O4/c1-9-11-5-2-6-13(11,19-15-9)12(16)18-14-8-10-4-3-7-17-10/h3-4,7-8,11H,2,5-6H2,1H3/b14-8+
InChIKeyONGCEPFGDDFDTH-RIYZIHGNSA-N
MW262.26 g/mol
LogP2.10
Rot. Bonds3

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

[(E)-furan-2-ylmethylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate (PubChem CID 166662503) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is [(E)-furan-2-ylmethylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate.

Molecular Properties

Compound Name[(E)-furan-2-ylmethylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
PubChem CID166662503
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name[(E)-furan-2-ylmethylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
SMILESCC1=NOC2(C(=O)O/N=C/c3ccco3)CCCC12
InChIInChI=1S/C13H14N2O4/c1-9-11-5-2-6-13(11,19-15-9)12(16)18-14-8-10-4-3-7-17-10/h3-4,7-8,11H,2,5-6H2,1H3/b14-8+
InChIKeyONGCEPFGDDFDTH-RIYZIHGNSA-N
XLogP2.10
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze [(E)-furan-2-ylmethylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate with MolForge

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Related Compounds

1-(furan-2-yl)-N-hydroperoxymethanimine
CID 131862046
(furan-2-ylmethylideneamino) 4-fluorobenzoate
CID 3635698
tert-butyl (NZ)-N-(furan-2-ylmethylidene)carbamate
CID 45091867
N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine
CID 726902
N-(furan-2-ylmethylideneamino)spiro[2.3]hexane-2-carboxamide
CID 2828440
(NE,S,1S,2R,3S,4R)-N-(furan-2-ylmethylidene)-3-methoxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-sulfinamide
CID 10733699
[(E)-furan-2-ylmethylideneamino]carbamic acid
CID 23219991
but-3-enyl 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
CID 167416057
(E)-1-(furan-2-yl)-N-trimethylsilylmethanimine
CID 10630921
2,2-dichloro-N-(furan-2-ylmethylideneamino)-1-methylcyclopropane-1-carboxamide
CID 3782037
(1,2-diethoxy-2-oxoethyl) 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
CID 167416250
1-(furan-2-yl)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]methanimine
CID 171139142

Frequently Asked Questions

What is the IUPAC name of [(E)-furan-2-ylmethylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The IUPAC name of [(E)-furan-2-ylmethylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate (CID 166662503) is [(E)-furan-2-ylmethylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate.
What is the SMILES notation for [(E)-furan-2-ylmethylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The canonical SMILES for [(E)-furan-2-ylmethylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate is CC1=NOC2(C(=O)O/N=C/c3ccco3)CCCC12.
What is the InChIKey of [(E)-furan-2-ylmethylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The InChIKey is ONGCEPFGDDFDTH-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-9-11-5-2-6-13(11,19-15-9)12(16)18-14-8-10-4-3-7-17-10/h3-4,7-8,11H,2,5-6H2,1H3/b14-8+.
What are the key properties of [(E)-furan-2-ylmethylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
[(E)-furan-2-ylmethylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate has a molecular weight of 262.26 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-furan-2-ylmethylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate is sourced from PubChem (CID 166662503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).