ethyl 3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylate

C9H15NO3 — CID 11275442

IUPACethyl 3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1CC(C(C)C)=NO1
InChIInChI=1S/C9H15NO3/c1-4-12-9(11)8-5-7(6(2)3)10-13-8/h6,8H,4-5H2,1-3H3
InChIKeyMEAPCVWEMGQNRA-UHFFFAOYSA-N
MW185.22 g/mol
LogP1.35
Rot. Bonds3

About ethyl 3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylate

ethyl 3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 11275442) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is ethyl 3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID11275442
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nameethyl 3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1CC(C(C)C)=NO1
InChIInChI=1S/C9H15NO3/c1-4-12-9(11)8-5-7(6(2)3)10-13-8/h6,8H,4-5H2,1-3H3
InChIKeyMEAPCVWEMGQNRA-UHFFFAOYSA-N
XLogP1.35
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylate (CID 11275442) is ethyl 3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylate is CCOC(=O)C1CC(C(C)C)=NO1.
What is the InChIKey of ethyl 3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is MEAPCVWEMGQNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-12-9(11)8-5-7(6(2)3)10-13-8/h6,8H,4-5H2,1-3H3.
What are the key properties of ethyl 3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylate?
ethyl 3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 185.22 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 11275442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).