(2S)-2-cyano-3-(5-ethylfuran-2-yl)-N-methyl-3-oxopropanamide

C11H12N2O3 — CID 98450623

IUPAC(2S)-2-cyano-3-(5-ethylfuran-2-yl)-N-methyl-3-oxopropanamide
SMILESCCc1ccc(C(=O)[C@H](C#N)C(=O)NC)o1
InChIInChI=1S/C11H12N2O3/c1-3-7-4-5-9(16-7)10(14)8(6-12)11(15)13-2/h4-5,8H,3H2,1-2H3,(H,13,15)/t8-/m0/s1
InChIKeyYCQJUJJNOOLJJC-QMMMGPOBSA-N
MW220.23 g/mol
LogP0.91
Rot. Bonds4

About (2S)-2-cyano-3-(5-ethylfuran-2-yl)-N-methyl-3-oxopropanamide

(2S)-2-cyano-3-(5-ethylfuran-2-yl)-N-methyl-3-oxopropanamide (PubChem CID 98450623) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is (2S)-2-cyano-3-(5-ethylfuran-2-yl)-N-methyl-3-oxopropanamide.

Molecular Properties

Compound Name(2S)-2-cyano-3-(5-ethylfuran-2-yl)-N-methyl-3-oxopropanamide
PubChem CID98450623
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name(2S)-2-cyano-3-(5-ethylfuran-2-yl)-N-methyl-3-oxopropanamide
SMILESCCc1ccc(C(=O)[C@H](C#N)C(=O)NC)o1
InChIInChI=1S/C11H12N2O3/c1-3-7-4-5-9(16-7)10(14)8(6-12)11(15)13-2/h4-5,8H,3H2,1-2H3,(H,13,15)/t8-/m0/s1
InChIKeyYCQJUJJNOOLJJC-QMMMGPOBSA-N
XLogP0.91
TPSA83.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-3-(5-ethylfuran-2-yl)-N-methyl-3-oxopropanamide?
The IUPAC name of (2S)-2-cyano-3-(5-ethylfuran-2-yl)-N-methyl-3-oxopropanamide (CID 98450623) is (2S)-2-cyano-3-(5-ethylfuran-2-yl)-N-methyl-3-oxopropanamide.
What is the SMILES notation for (2S)-2-cyano-3-(5-ethylfuran-2-yl)-N-methyl-3-oxopropanamide?
The canonical SMILES for (2S)-2-cyano-3-(5-ethylfuran-2-yl)-N-methyl-3-oxopropanamide is CCc1ccc(C(=O)[C@H](C#N)C(=O)NC)o1.
What is the InChIKey of (2S)-2-cyano-3-(5-ethylfuran-2-yl)-N-methyl-3-oxopropanamide?
The InChIKey is YCQJUJJNOOLJJC-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-3-7-4-5-9(16-7)10(14)8(6-12)11(15)13-2/h4-5,8H,3H2,1-2H3,(H,13,15)/t8-/m0/s1.
What are the key properties of (2S)-2-cyano-3-(5-ethylfuran-2-yl)-N-methyl-3-oxopropanamide?
(2S)-2-cyano-3-(5-ethylfuran-2-yl)-N-methyl-3-oxopropanamide has a molecular weight of 220.23 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-3-(5-ethylfuran-2-yl)-N-methyl-3-oxopropanamide is sourced from PubChem (CID 98450623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).