ethyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate

C7H11NO3 — CID 538229

IUPACethyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)C1COC(C)=N1
InChIInChI=1S/C7H11NO3/c1-3-10-7(9)6-4-11-5(2)8-6/h6H,3-4H2,1-2H3
InChIKeyCPCNDUSWYOZLDS-UHFFFAOYSA-N
MW157.17 g/mol
LogP0.37
Rot. Bonds2

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

ethyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 538229) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is ethyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID538229
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Nameethyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)C1COC(C)=N1
InChIInChI=1S/C7H11NO3/c1-3-10-7(9)6-4-11-5(2)8-6/h6H,3-4H2,1-2H3
InChIKeyCPCNDUSWYOZLDS-UHFFFAOYSA-N
XLogP0.37
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4,5-dihydro-1,3-oxazole-4-carboxylate
CID 54327806
2-Chloromethyl-2-oxazoline-4-carboxylic acid methyl ester
CID 129175203
Methyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 10844497
2,4-dimethyl-4H-1,3-oxazol-5-one
CID 11051610
Methyl 2-(difluoromethyl)-4,5-dihydrooxazole-4-carboxylate
CID 90389348
Methyl 2-(fluoromethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 129175199
2-(Fluoromethyl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid
CID 129175202
Methyl 2-(3,3,3-trifluoropropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 168175744
Methyl 2-(2,3,3-trifluoropropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 175565992
Methyl 2,5-dimethyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 20588522
methyl (4S)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 29928452
(2S)-Ethyl-4-methyl-3,5-oxazolinecarboxylate
CID 10953777

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 538229) is ethyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate is CCOC(=O)C1COC(C)=N1.
What is the InChIKey of ethyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is CPCNDUSWYOZLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-3-10-7(9)6-4-11-5(2)8-6/h6H,3-4H2,1-2H3.
What are the key properties of ethyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
ethyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 157.17 g/mol, XLogP of 0.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 538229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).