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

C14H22N2O3 — CID 166662518

IUPAC[(E)-3,3-dimethylbutan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
SMILESCC1=NOC2(C(=O)O/N=C(\C)C(C)(C)C)CCCC12
InChIInChI=1S/C14H22N2O3/c1-9-11-7-6-8-14(11,19-15-9)12(17)18-16-10(2)13(3,4)5/h11H,6-8H2,1-5H3/b16-10+
InChIKeyPKFGPXFMZWBKOT-MHWRWJLKSA-N
MW266.34 g/mol
LogP2.90
Rot. Bonds2

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

[(E)-3,3-dimethylbutan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate (PubChem CID 166662518) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is [(E)-3,3-dimethylbutan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate.

Molecular Properties

Compound Name[(E)-3,3-dimethylbutan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
PubChem CID166662518
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name[(E)-3,3-dimethylbutan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
SMILESCC1=NOC2(C(=O)O/N=C(\C)C(C)(C)C)CCCC12
InChIInChI=1S/C14H22N2O3/c1-9-11-7-6-8-14(11,19-15-9)12(17)18-16-10(2)13(3,4)5/h11H,6-8H2,1-5H3/b16-10+
InChIKeyPKFGPXFMZWBKOT-MHWRWJLKSA-N
XLogP2.90
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.90
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)-3,3-dimethylbutan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The IUPAC name of [(E)-3,3-dimethylbutan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate (CID 166662518) is [(E)-3,3-dimethylbutan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate.
What is the SMILES notation for [(E)-3,3-dimethylbutan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The canonical SMILES for [(E)-3,3-dimethylbutan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate is CC1=NOC2(C(=O)O/N=C(\C)C(C)(C)C)CCCC12.
What is the InChIKey of [(E)-3,3-dimethylbutan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The InChIKey is PKFGPXFMZWBKOT-MHWRWJLKSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-9-11-7-6-8-14(11,19-15-9)12(17)18-16-10(2)13(3,4)5/h11H,6-8H2,1-5H3/b16-10+.
What are the key properties of [(E)-3,3-dimethylbutan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
[(E)-3,3-dimethylbutan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3,3-dimethylbutan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate is sourced from PubChem (CID 166662518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).