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

C8H13NO3 — CID 75480505

IUPACmethyl 2-propyl-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCCC1=NC(C(=O)OC)CO1
InChIInChI=1S/C8H13NO3/c1-3-4-7-9-6(5-12-7)8(10)11-2/h6H,3-5H2,1-2H3
InChIKeyINJLPVOPGYBYKJ-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.76
Rot. Bonds3

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

methyl 2-propyl-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 75480505) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl 2-propyl-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-propyl-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID75480505
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namemethyl 2-propyl-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCCC1=NC(C(=O)OC)CO1
InChIInChI=1S/C8H13NO3/c1-3-4-7-9-6(5-12-7)8(10)11-2/h6H,3-5H2,1-2H3
InChIKeyINJLPVOPGYBYKJ-UHFFFAOYSA-N
XLogP0.76
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-propyl-4,5-dihydro-1,3-oxazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-propyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-propyl-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 75480505) is methyl 2-propyl-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-propyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-propyl-4,5-dihydro-1,3-oxazole-4-carboxylate is CCCC1=NC(C(=O)OC)CO1.
What is the InChIKey of methyl 2-propyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is INJLPVOPGYBYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-4-7-9-6(5-12-7)8(10)11-2/h6H,3-5H2,1-2H3.
What are the key properties of methyl 2-propyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
methyl 2-propyl-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 171.20 g/mol, XLogP of 0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-propyl-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 75480505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).