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

C8H13NO3 — CID 10797263

IUPACmethyl 3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1CC(C(C)C)=NO1
InChIInChI=1S/C8H13NO3/c1-5(2)6-4-7(12-9-6)8(10)11-3/h5,7H,4H2,1-3H3
InChIKeyDSLABALBWZOCJQ-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.96
Rot. Bonds2

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

methyl 3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 10797263) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl 3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID10797263
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namemethyl 3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1CC(C(C)C)=NO1
InChIInChI=1S/C8H13NO3/c1-5(2)6-4-7(12-9-6)8(10)11-3/h5,7H,4H2,1-3H3
InChIKeyDSLABALBWZOCJQ-UHFFFAOYSA-N
XLogP0.96
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylate (CID 10797263) is methyl 3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylate is COC(=O)C1CC(C(C)C)=NO1.
What is the InChIKey of methyl 3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is DSLABALBWZOCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-5(2)6-4-7(12-9-6)8(10)11-3/h5,7H,4H2,1-3H3.
What are the key properties of methyl 3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylate?
methyl 3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 171.20 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 10797263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).