(3-methyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate

C17H17N3O4 — CID 35844367

IUPAC(3-methyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate
SMILESCc1noc(COC(=O)/C=C/c2ccc(N3CCCC3=O)cc2)n1
InChIInChI=1S/C17H17N3O4/c1-12-18-15(24-19-12)11-23-17(22)9-6-13-4-7-14(8-5-13)20-10-2-3-16(20)21/h4-9H,2-3,10-11H2,1H3/b9-6+
InChIKeyCNQWHMOIIWTOFB-RMKNXTFCSA-N
MW327.34 g/mol
LogP2.26
Rot. Bonds5

About (3-methyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate

(3-methyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate (PubChem CID 35844367) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is (3-methyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(3-methyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate
PubChem CID35844367
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name(3-methyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate
SMILESCc1noc(COC(=O)/C=C/c2ccc(N3CCCC3=O)cc2)n1
InChIInChI=1S/C17H17N3O4/c1-12-18-15(24-19-12)11-23-17(22)9-6-13-4-7-14(8-5-13)20-10-2-3-16(20)21/h4-9H,2-3,10-11H2,1H3/b9-6+
InChIKeyCNQWHMOIIWTOFB-RMKNXTFCSA-N
XLogP2.26
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4,5-dimethyl-1,3-oxazol-2-yl)methyl 3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate
CID 71882458
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate
CID 134012112
3-phenylprop-2-ynyl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate
CID 60584526
4-methylpentan-2-yl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate
CID 60584561
ethyl 3-[3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate
CID 54417365
(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-phenylmethoxyprop-2-enamide
CID 25490304
(E)-3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid
CID 18923208
4-[(E)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-1-enyl]benzoic acid
CID 7571772
(E)-N-(2-hydroxy-2-methylpropyl)-N-methyl-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 111543256
1-[4-[(E)-2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethenyl]phenyl]pyrrolidin-2-one
CID 120861694
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728498
2-methyl-3-[methyl-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]propanoic acid
CID 126786563

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate?
The IUPAC name of (3-methyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate (CID 35844367) is (3-methyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate.
What is the SMILES notation for (3-methyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate?
The canonical SMILES for (3-methyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate is Cc1noc(COC(=O)/C=C/c2ccc(N3CCCC3=O)cc2)n1.
What is the InChIKey of (3-methyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate?
The InChIKey is CNQWHMOIIWTOFB-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-12-18-15(24-19-12)11-23-17(22)9-6-13-4-7-14(8-5-13)20-10-2-3-16(20)21/h4-9H,2-3,10-11H2,1H3/b9-6+.
What are the key properties of (3-methyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate?
(3-methyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate has a molecular weight of 327.34 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 35844367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).