[(1S)-1-cyanoethyl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

C17H18N2O3 — CID 7768025

IUPAC[(1S)-1-cyanoethyl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCc1cc(/C=C/C(=O)O[C@@H](C)C#N)c(C)n1Cc1ccco1
InChIInChI=1S/C17H18N2O3/c1-12-9-15(6-7-17(20)22-13(2)10-18)14(3)19(12)11-16-5-4-8-21-16/h4-9,13H,11H2,1-3H3/b7-6+/t13-/m0/s1
InChIKeyODSVAZBVJYIQDA-YBJDMEARSA-N
MW298.34 g/mol
LogP3.21
Rot. Bonds5

About [(1S)-1-cyanoethyl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

[(1S)-1-cyanoethyl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (PubChem CID 7768025) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is [(1S)-1-cyanoethyl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name[(1S)-1-cyanoethyl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
PubChem CID7768025
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name[(1S)-1-cyanoethyl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCc1cc(/C=C/C(=O)O[C@@H](C)C#N)c(C)n1Cc1ccco1
InChIInChI=1S/C17H18N2O3/c1-12-9-15(6-7-17(20)22-13(2)10-18)14(3)19(12)11-16-5-4-8-21-16/h4-9,13H,11H2,1-3H3/b7-6+/t13-/m0/s1
InChIKeyODSVAZBVJYIQDA-YBJDMEARSA-N
XLogP3.21
TPSA68.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7768040
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 8953651
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7768073
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7768096
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7758055
N,N-diethyl-4-[[(E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]benzamide
CID 8503780
[(2S)-1-amino-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8732292
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607964
1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7129212
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8732261
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 3267224
2-fluoro-N-[(Z)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 9235662

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyanoethyl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The IUPAC name of [(1S)-1-cyanoethyl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (CID 7768025) is [(1S)-1-cyanoethyl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for [(1S)-1-cyanoethyl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The canonical SMILES for [(1S)-1-cyanoethyl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is Cc1cc(/C=C/C(=O)O[C@@H](C)C#N)c(C)n1Cc1ccco1.
What is the InChIKey of [(1S)-1-cyanoethyl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The InChIKey is ODSVAZBVJYIQDA-YBJDMEARSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-12-9-15(6-7-17(20)22-13(2)10-18)14(3)19(12)11-16-5-4-8-21-16/h4-9,13H,11H2,1-3H3/b7-6+/t13-/m0/s1.
What are the key properties of [(1S)-1-cyanoethyl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
[(1S)-1-cyanoethyl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate has a molecular weight of 298.34 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyanoethyl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 7768025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).