oxolan-2-ylmethyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate

C18H24N2O3 — CID 24518696

IUPACoxolan-2-ylmethyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)OCC2CCCO2)c1C
InChIInChI=1S/C18H24N2O3/c1-4-7-20-13(2)9-15(14(20)3)10-16(11-19)18(21)23-12-17-6-5-8-22-17/h9-10,17H,4-8,12H2,1-3H3/b16-10+
InChIKeyNFYDQBPDWDLRNY-MHWRWJLKSA-N
MW316.40 g/mol
LogP3.14
Rot. Bonds6

About oxolan-2-ylmethyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate

oxolan-2-ylmethyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate (PubChem CID 24518696) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is oxolan-2-ylmethyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
PubChem CID24518696
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Nameoxolan-2-ylmethyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)OCC2CCCO2)c1C
InChIInChI=1S/C18H24N2O3/c1-4-7-20-13(2)9-15(14(20)3)10-16(11-19)18(21)23-12-17-6-5-8-22-17/h9-10,17H,4-8,12H2,1-3H3/b16-10+
InChIKeyNFYDQBPDWDLRNY-MHWRWJLKSA-N
XLogP3.14
TPSA64.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

oxan-2-ylmethyl (Z)-2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]prop-2-enoate
CID 78769309
[2-(cyclopentylamino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 2650878
[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate
CID 7961340
[2-(azepan-1-yl)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 78502608
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 7819484
[2-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate
CID 7961416
(E)-2-cyano-3-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate
CID 2416311
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 7819489
2-(4-fluorophenoxy)ethyl (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate
CID 7961284
[1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 18777551
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 16569873
[2-oxo-2-(propylamino)ethyl] (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 2546641

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
The IUPAC name of oxolan-2-ylmethyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate (CID 24518696) is oxolan-2-ylmethyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate.
What is the SMILES notation for oxolan-2-ylmethyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
The canonical SMILES for oxolan-2-ylmethyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate is CCCn1c(C)cc(/C=C(\C#N)C(=O)OCC2CCCO2)c1C.
What is the InChIKey of oxolan-2-ylmethyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
The InChIKey is NFYDQBPDWDLRNY-MHWRWJLKSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-4-7-20-13(2)9-15(14(20)3)10-16(11-19)18(21)23-12-17-6-5-8-22-17/h9-10,17H,4-8,12H2,1-3H3/b16-10+.
What are the key properties of oxolan-2-ylmethyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
oxolan-2-ylmethyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate has a molecular weight of 316.40 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate is sourced from PubChem (CID 24518696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).