2-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid

C12H16N2O5 — CID 116744092

IUPAC2-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
SMILESCOC1(c2noc(C3CC3C(=O)O)n2)CCOCC1
InChIInChI=1S/C12H16N2O5/c1-17-12(2-4-18-5-3-12)11-13-9(19-14-11)7-6-8(7)10(15)16/h7-8H,2-6H2,1H3,(H,15,16)
InChIKeyJKFLMILHCCDPOO-UHFFFAOYSA-N
MW268.27 g/mol
LogP0.91
Rot. Bonds4

About 2-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid

2-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 116744092) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
PubChem CID116744092
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name2-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
SMILESCOC1(c2noc(C3CC3C(=O)O)n2)CCOCC1
InChIInChI=1S/C12H16N2O5/c1-17-12(2-4-18-5-3-12)11-13-9(19-14-11)7-6-8(7)10(15)16/h7-8H,2-6H2,1H3,(H,15,16)
InChIKeyJKFLMILHCCDPOO-UHFFFAOYSA-N
XLogP0.91
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
CID 102689978
2-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine
CID 116781300
3-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid
CID 103552140
[2-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]cyclopentyl]methanamine
CID 116742134
3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-amine
CID 116742083
3-(1-methoxycyclopentyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 104609747
2-(3-ethyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid
CID 60791232
3-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]cyclobutan-1-ol
CID 104612063
3-[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]cyclobutan-1-ol
CID 116781727
3-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 106473998
3-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]-N-methyloxan-4-amine
CID 106474680
3-(1-methoxycyclobutyl)-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 116701466

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid (CID 116744092) is 2-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid is COC1(c2noc(C3CC3C(=O)O)n2)CCOCC1.
What is the InChIKey of 2-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is JKFLMILHCCDPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-17-12(2-4-18-5-3-12)11-13-9(19-14-11)7-6-8(7)10(15)16/h7-8H,2-6H2,1H3,(H,15,16).
What are the key properties of 2-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
2-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 268.27 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 116744092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).