ethyl 1-benzyl-3a-methyl-4,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5-carboxylate

C17H23NO3 — CID 164834670

IUPACethyl 1-benzyl-3a-methyl-4,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5-carboxylate
SMILESCCOC(=O)C1CC2N(Cc3ccccc3)OCC2(C)C1
InChIInChI=1S/C17H23NO3/c1-3-20-16(19)14-9-15-17(2,10-14)12-21-18(15)11-13-7-5-4-6-8-13/h4-8,14-15H,3,9-12H2,1-2H3
InChIKeyICIRQAUARFCXQG-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.78
Rot. Bonds4

About ethyl 1-benzyl-3a-methyl-4,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5-carboxylate

ethyl 1-benzyl-3a-methyl-4,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5-carboxylate (PubChem CID 164834670) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is ethyl 1-benzyl-3a-methyl-4,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3a-methyl-4,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5-carboxylate
PubChem CID164834670
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nameethyl 1-benzyl-3a-methyl-4,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5-carboxylate
SMILESCCOC(=O)C1CC2N(Cc3ccccc3)OCC2(C)C1
InChIInChI=1S/C17H23NO3/c1-3-20-16(19)14-9-15-17(2,10-14)12-21-18(15)11-13-7-5-4-6-8-13/h4-8,14-15H,3,9-12H2,1-2H3
InChIKeyICIRQAUARFCXQG-UHFFFAOYSA-N
XLogP2.78
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3a-methyl-4,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5-carboxylate?
The IUPAC name of ethyl 1-benzyl-3a-methyl-4,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5-carboxylate (CID 164834670) is ethyl 1-benzyl-3a-methyl-4,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3a-methyl-4,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3a-methyl-4,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5-carboxylate is CCOC(=O)C1CC2N(Cc3ccccc3)OCC2(C)C1.
What is the InChIKey of ethyl 1-benzyl-3a-methyl-4,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5-carboxylate?
The InChIKey is ICIRQAUARFCXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-3-20-16(19)14-9-15-17(2,10-14)12-21-18(15)11-13-7-5-4-6-8-13/h4-8,14-15H,3,9-12H2,1-2H3.
What are the key properties of ethyl 1-benzyl-3a-methyl-4,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5-carboxylate?
ethyl 1-benzyl-3a-methyl-4,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3a-methyl-4,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5-carboxylate is sourced from PubChem (CID 164834670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).