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

C8H11NO3 — CID 15880727

IUPACpropan-2-yl 4-methyl-1,2-oxazole-5-carboxylate
SMILESCc1cnoc1C(=O)OC(C)C
InChIInChI=1S/C8H11NO3/c1-5(2)11-8(10)7-6(3)4-9-12-7/h4-5H,1-3H3
InChIKeyYDZFZCYPORETGN-UHFFFAOYSA-N
MW169.18 g/mol
LogP1.55
Rot. Bonds2

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

propan-2-yl 4-methyl-1,2-oxazole-5-carboxylate (PubChem CID 15880727) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is propan-2-yl 4-methyl-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-methyl-1,2-oxazole-5-carboxylate
PubChem CID15880727
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Namepropan-2-yl 4-methyl-1,2-oxazole-5-carboxylate
SMILESCc1cnoc1C(=O)OC(C)C
InChIInChI=1S/C8H11NO3/c1-5(2)11-8(10)7-6(3)4-9-12-7/h4-5H,1-3H3
InChIKeyYDZFZCYPORETGN-UHFFFAOYSA-N
XLogP1.55
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl isoxazole-5-carboxylate
CID 10701915
4-Methyl-1,2-oxazole-5-carboxylic acid
CID 15880724
Methyl 4-bromo-1,2-oxazole-5-carboxylate
CID 23006250
Ethyl 5-(diethoxymethyl)-1,2-oxazole-4-carboxylate
CID 121224398
Dimethyl 1,2-oxazole-4,5-dicarboxylate
CID 12857879
Isopentyl isoxazole-5-carboxylate
CID 164887837
Methyl isoxazole-5-carboxylate
CID 2736892
Methyl 5-(methoxymethyl)isoxazole-4-carboxylate
CID 14787242
Ethyl 4-methylisoxazole-5-carboxylate
CID 15880726
Methyl 4-Methylisoxazole-5-carboxylate
CID 15880728
Butyl 1,2-oxazole-5-carboxylate
CID 57659388
Propyl 4-methyl-1,2-oxazole-5-carboxylate
CID 66335738

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-methyl-1,2-oxazole-5-carboxylate?
The IUPAC name of propan-2-yl 4-methyl-1,2-oxazole-5-carboxylate (CID 15880727) is propan-2-yl 4-methyl-1,2-oxazole-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-methyl-1,2-oxazole-5-carboxylate?
The canonical SMILES for propan-2-yl 4-methyl-1,2-oxazole-5-carboxylate is Cc1cnoc1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-methyl-1,2-oxazole-5-carboxylate?
The InChIKey is YDZFZCYPORETGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-5(2)11-8(10)7-6(3)4-9-12-7/h4-5H,1-3H3.
What are the key properties of propan-2-yl 4-methyl-1,2-oxazole-5-carboxylate?
propan-2-yl 4-methyl-1,2-oxazole-5-carboxylate has a molecular weight of 169.18 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-methyl-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 15880727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).