(E)-3-[5-[2-(oxan-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid

C12H16N2O4 — CID 81252731

IUPAC(E)-3-[5-[2-(oxan-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nnc(CCC2CCCCO2)o1
InChIInChI=1S/C12H16N2O4/c15-12(16)7-6-11-14-13-10(18-11)5-4-9-3-1-2-8-17-9/h6-7,9H,1-5,8H2,(H,15,16)/b7-6+
InChIKeyQGGHVELWBBRSSB-VOTSOKGWSA-N
MW252.27 g/mol
LogP1.67
Rot. Bonds5

About (E)-3-[5-[2-(oxan-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid

(E)-3-[5-[2-(oxan-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (PubChem CID 81252731) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (E)-3-[5-[2-(oxan-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[2-(oxan-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
PubChem CID81252731
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(E)-3-[5-[2-(oxan-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nnc(CCC2CCCCO2)o1
InChIInChI=1S/C12H16N2O4/c15-12(16)7-6-11-14-13-10(18-11)5-4-9-3-1-2-8-17-9/h6-7,9H,1-5,8H2,(H,15,16)/b7-6+
InChIKeyQGGHVELWBBRSSB-VOTSOKGWSA-N
XLogP1.67
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-[2-(oxolan-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81256992
2-iodo-5-[2-(oxan-2-yl)ethyl]-1,3,4-oxadiazole
CID 114771865
(E)-3-[5-(oxolan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81252842
[5-[2-(oxolan-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]methanamine
CID 65159736
N-methyl-3-[5-[2-(oxan-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 63952195
N-[[5-[2-(oxolan-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine
CID 65159274
3-[4-(oxan-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79691181
(E)-3-[5-(2-bicyclo[2.2.1]heptanylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81257541
N-[2-[(2S)-oxan-2-yl]ethyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 42414995
(E)-4-[2-(oxolan-2-yl)ethylamino]but-2-enoic acid
CID 103242463
(E)-3-[2-(oxolan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525643
3-[(2R)-oxan-2-yl]propanoic acid;hydrochloride
CID 162327782

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[2-(oxan-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[2-(oxan-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (CID 81252731) is (E)-3-[5-[2-(oxan-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[2-(oxan-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[2-(oxan-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1nnc(CCC2CCCCO2)o1.
What is the InChIKey of (E)-3-[5-[2-(oxan-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The InChIKey is QGGHVELWBBRSSB-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H16N2O4/c15-12(16)7-6-11-14-13-10(18-11)5-4-9-3-1-2-8-17-9/h6-7,9H,1-5,8H2,(H,15,16)/b7-6+.
What are the key properties of (E)-3-[5-[2-(oxan-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
(E)-3-[5-[2-(oxan-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid has a molecular weight of 252.27 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[2-(oxan-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 81252731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).