4-[5-(cycloheptylmethyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid

C15H24N2O3 — CID 114458502

IUPAC4-[5-(cycloheptylmethyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cc1nnc(CC2CCCCCC2)o1
InChIInChI=1S/C15H24N2O3/c1-11(9-15(18)19)8-13-16-17-14(20-13)10-12-6-4-2-3-5-7-12/h11-12H,2-10H2,1H3,(H,18,19)
InChIKeyKFIVTCXJIHYEEA-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.24
Rot. Bonds6

About 4-[5-(cycloheptylmethyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid

4-[5-(cycloheptylmethyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid (PubChem CID 114458502) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is 4-[5-(cycloheptylmethyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[5-(cycloheptylmethyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
PubChem CID114458502
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name4-[5-(cycloheptylmethyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cc1nnc(CC2CCCCCC2)o1
InChIInChI=1S/C15H24N2O3/c1-11(9-15(18)19)8-13-16-17-14(20-13)10-12-6-4-2-3-5-7-12/h11-12H,2-10H2,1H3,(H,18,19)
InChIKeyKFIVTCXJIHYEEA-UHFFFAOYSA-N
XLogP3.24
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-4-[5-(oxolan-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 62963809
3-methyl-4-[5-(2-methylcyclopentyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 107181461
N-[2-[5-(cyclohexylmethyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-2-amine
CID 62164844
methyl 5-(cyclohexylmethyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619095
3-methyl-4-[5-(2-propoxyethyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 62965360
ethyl 5-(cyclohexylmethyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619354
3-methyl-4-(5-pentan-2-yl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 62963992
3-[5-(cyclohexylmethyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 62138939
N-[[5-(cyclobutylmethyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 103166366
2-(cyclopentylmethyl)-5-methyl-1,3,4-oxadiazole
CID 53017482
4-[5-(2-methoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
CID 103022015
4-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid
CID 65139873

Frequently Asked Questions

What is the IUPAC name of 4-[5-(cycloheptylmethyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid?
The IUPAC name of 4-[5-(cycloheptylmethyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid (CID 114458502) is 4-[5-(cycloheptylmethyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid.
What is the SMILES notation for 4-[5-(cycloheptylmethyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid?
The canonical SMILES for 4-[5-(cycloheptylmethyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid is CC(CC(=O)O)Cc1nnc(CC2CCCCCC2)o1.
What is the InChIKey of 4-[5-(cycloheptylmethyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid?
The InChIKey is KFIVTCXJIHYEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-11(9-15(18)19)8-13-16-17-14(20-13)10-12-6-4-2-3-5-7-12/h11-12H,2-10H2,1H3,(H,18,19).
What are the key properties of 4-[5-(cycloheptylmethyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid?
4-[5-(cycloheptylmethyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid has a molecular weight of 280.37 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(cycloheptylmethyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid is sourced from PubChem (CID 114458502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).