(E)-3-[5-(2-bicyclo[2.2.1]heptanylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid

C13H16N2O3 — CID 81257541

IUPAC(E)-3-[5-(2-bicyclo[2.2.1]heptanylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nnc(CC2CC3CCC2C3)o1
InChIInChI=1S/C13H16N2O3/c16-13(17)4-3-11-14-15-12(18-11)7-10-6-8-1-2-9(10)5-8/h3-4,8-10H,1-2,5-7H2,(H,16,17)/b4-3+
InChIKeyXPEOLIIOKYYRLW-ONEGZZNKSA-N
MW248.28 g/mol
LogP2.15
Rot. Bonds4

About (E)-3-[5-(2-bicyclo[2.2.1]heptanylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid

(E)-3-[5-(2-bicyclo[2.2.1]heptanylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (PubChem CID 81257541) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is (E)-3-[5-(2-bicyclo[2.2.1]heptanylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(2-bicyclo[2.2.1]heptanylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
PubChem CID81257541
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name(E)-3-[5-(2-bicyclo[2.2.1]heptanylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nnc(CC2CC3CCC2C3)o1
InChIInChI=1S/C13H16N2O3/c16-13(17)4-3-11-14-15-12(18-11)7-10-6-8-1-2-9(10)5-8/h3-4,8-10H,1-2,5-7H2,(H,16,17)/b4-3+
InChIKeyXPEOLIIOKYYRLW-ONEGZZNKSA-N
XLogP2.15
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[5-(2-bicyclo[2.2.1]heptanylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-4-(2-bicyclo[2.2.1]heptanylmethylamino)but-2-enoic acid
CID 103250955
(E)-3-[5-[2-(oxolan-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81256992
(E)-3-[5-[2-(oxan-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81252731
(E)-3-[5-(thiolan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81252856
(E)-3-(2-bicyclo[2.2.1]heptanyl)prop-2-enoic acid
CID 122176743
1-[5-(2-bicyclo[2.2.1]heptanylmethyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine
CID 62858266
2-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81340884
3-[4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 77017034
3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid
CID 71865920
5-(2-bicyclo[2.2.1]heptanylmethyl)-3-iodo-1,2,4-oxadiazole
CID 112572311
2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 11457802
4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]-4-oxobut-2-enoic acid
CID 77017047

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2-bicyclo[2.2.1]heptanylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(2-bicyclo[2.2.1]heptanylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (CID 81257541) is (E)-3-[5-(2-bicyclo[2.2.1]heptanylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(2-bicyclo[2.2.1]heptanylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(2-bicyclo[2.2.1]heptanylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1nnc(CC2CC3CCC2C3)o1.
What is the InChIKey of (E)-3-[5-(2-bicyclo[2.2.1]heptanylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The InChIKey is XPEOLIIOKYYRLW-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H16N2O3/c16-13(17)4-3-11-14-15-12(18-11)7-10-6-8-1-2-9(10)5-8/h3-4,8-10H,1-2,5-7H2,(H,16,17)/b4-3+.
What are the key properties of (E)-3-[5-(2-bicyclo[2.2.1]heptanylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
(E)-3-[5-(2-bicyclo[2.2.1]heptanylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2-bicyclo[2.2.1]heptanylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 81257541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).