methyl 5-propan-2-yl-1,3,4-oxadiazole-2-carboxylate

C7H10N2O3 — CID 112618977

IUPACmethyl 5-propan-2-yl-1,3,4-oxadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(C(C)C)o1
InChIInChI=1S/C7H10N2O3/c1-4(2)5-8-9-6(12-5)7(10)11-3/h4H,1-3H3
InChIKeyCVTNUWOIZULRMH-UHFFFAOYSA-N
MW170.17 g/mol
LogP0.98
Rot. Bonds2

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

methyl 5-propan-2-yl-1,3,4-oxadiazole-2-carboxylate (PubChem CID 112618977) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is methyl 5-propan-2-yl-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-propan-2-yl-1,3,4-oxadiazole-2-carboxylate
PubChem CID112618977
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC Namemethyl 5-propan-2-yl-1,3,4-oxadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(C(C)C)o1
InChIInChI=1S/C7H10N2O3/c1-4(2)5-8-9-6(12-5)7(10)11-3/h4H,1-3H3
InChIKeyCVTNUWOIZULRMH-UHFFFAOYSA-N
XLogP0.98
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 1,3,4-oxadiazole-2,5-dicarboxylate
CID 14088399
methyl 5-heptan-4-yl-1,3,4-oxadiazole-2-carboxylate
CID 112619012
N-(3-methoxypropyl)-5-propan-2-yl-1,3,4-oxadiazole-2-carboxamide
CID 110392987
N-(2-fluorophenyl)-5-propan-2-yl-1,3,4-oxadiazole-2-carboxamide
CID 110393088
N-(3-bromophenyl)-5-propan-2-yl-1,3,4-oxadiazole-2-carboxamide
CID 110393138
3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid
CID 71865920
methyl 4-(methoxymethyl)-2-propan-2-yl-1,3-oxazole-5-carboxylate
CID 114371759
methyl 5-(cyclohexylmethyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619095
methyl 5-(3-methoxypropyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619032
3,4,5-trimethoxy-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 110368276
N-phenyl-4-(5-propan-2-yl-1,3,4-oxadiazole-2-carbonyl)piperazine-1-carboxamide
CID 110396572
3,3-dimethyl-1-[4-(5-propan-2-yl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]butan-1-one
CID 110396603

Frequently Asked Questions

What is the IUPAC name of methyl 5-propan-2-yl-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of methyl 5-propan-2-yl-1,3,4-oxadiazole-2-carboxylate (CID 112618977) is methyl 5-propan-2-yl-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for methyl 5-propan-2-yl-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for methyl 5-propan-2-yl-1,3,4-oxadiazole-2-carboxylate is COC(=O)c1nnc(C(C)C)o1.
What is the InChIKey of methyl 5-propan-2-yl-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is CVTNUWOIZULRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3/c1-4(2)5-8-9-6(12-5)7(10)11-3/h4H,1-3H3.
What are the key properties of methyl 5-propan-2-yl-1,3,4-oxadiazole-2-carboxylate?
methyl 5-propan-2-yl-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 170.17 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-propan-2-yl-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 112618977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).