ethyl 5-methyl-5-[(1S)-4-methylcyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate

C14H21NO3 — CID 126965212

IUPACethyl 5-methyl-5-[(1S)-4-methylcyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NOC(C)([C@@H]2CC=C(C)CC2)C1
InChIInChI=1S/C14H21NO3/c1-4-17-13(16)12-9-14(3,18-15-12)11-7-5-10(2)6-8-11/h5,11H,4,6-9H2,1-3H3/t11-,14?/m1/s1
InChIKeyRJPOLLICFHTTIL-YNODCEANSA-N
MW251.33 g/mol
LogP2.83
Rot. Bonds3

About ethyl 5-methyl-5-[(1S)-4-methylcyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate

ethyl 5-methyl-5-[(1S)-4-methylcyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate (PubChem CID 126965212) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is ethyl 5-methyl-5-[(1S)-4-methylcyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-5-[(1S)-4-methylcyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate
PubChem CID126965212
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nameethyl 5-methyl-5-[(1S)-4-methylcyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NOC(C)([C@@H]2CC=C(C)CC2)C1
InChIInChI=1S/C14H21NO3/c1-4-17-13(16)12-9-14(3,18-15-12)11-7-5-10(2)6-8-11/h5,11H,4,6-9H2,1-3H3/t11-,14?/m1/s1
InChIKeyRJPOLLICFHTTIL-YNODCEANSA-N
XLogP2.83
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-5-[(1S)-4-methylcyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-methyl-5-[(1S)-4-methylcyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate (CID 126965212) is ethyl 5-methyl-5-[(1S)-4-methylcyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-5-[(1S)-4-methylcyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-5-[(1S)-4-methylcyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate is CCOC(=O)C1=NOC(C)([C@@H]2CC=C(C)CC2)C1.
What is the InChIKey of ethyl 5-methyl-5-[(1S)-4-methylcyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate?
The InChIKey is RJPOLLICFHTTIL-YNODCEANSA-N. The full InChI is InChI=1S/C14H21NO3/c1-4-17-13(16)12-9-14(3,18-15-12)11-7-5-10(2)6-8-11/h5,11H,4,6-9H2,1-3H3/t11-,14?/m1/s1.
What are the key properties of ethyl 5-methyl-5-[(1S)-4-methylcyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate?
ethyl 5-methyl-5-[(1S)-4-methylcyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-5-[(1S)-4-methylcyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 126965212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).