(2S)-2-(2-cyanoacetyl)-4-methylidenepyrrolidine-1-carboxylic acid

C9H10N2O3 — CID 57173924

IUPAC(2S)-2-(2-cyanoacetyl)-4-methylidenepyrrolidine-1-carboxylic acid
SMILESC=C1C[C@@H](C(=O)CC#N)N(C(=O)O)C1
InChIInChI=1S/C9H10N2O3/c1-6-4-7(8(12)2-3-10)11(5-6)9(13)14/h7H,1-2,4-5H2,(H,13,14)/t7-/m0/s1
InChIKeyZJPRDPXRVVIEIV-ZETCQYMHSA-N
MW194.19 g/mol
LogP0.78
Rot. Bonds2

About (2S)-2-(2-cyanoacetyl)-4-methylidenepyrrolidine-1-carboxylic acid

(2S)-2-(2-cyanoacetyl)-4-methylidenepyrrolidine-1-carboxylic acid (PubChem CID 57173924) has the molecular formula C9H10N2O3 and a molecular weight of 194.19 g/mol. Its IUPAC name is (2S)-2-(2-cyanoacetyl)-4-methylidenepyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(2-cyanoacetyl)-4-methylidenepyrrolidine-1-carboxylic acid
PubChem CID57173924
Molecular FormulaC9H10N2O3
Molecular Weight194.19 g/mol
Exact Mass194.07
IUPAC Name(2S)-2-(2-cyanoacetyl)-4-methylidenepyrrolidine-1-carboxylic acid
SMILESC=C1C[C@@H](C(=O)CC#N)N(C(=O)O)C1
InChIInChI=1S/C9H10N2O3/c1-6-4-7(8(12)2-3-10)11(5-6)9(13)14/h7H,1-2,4-5H2,(H,13,14)/t7-/m0/s1
InChIKeyZJPRDPXRVVIEIV-ZETCQYMHSA-N
XLogP0.78
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(2-cyanoacetyl)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 90285471
1-(1-acetyl-4-methylidenepyrrolidin-2-yl)ethanone
CID 142269029
tert-butyl 3-(2-cyanoacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 76668206
3-oxo-3-(1-phosphanylpyrrolidin-2-yl)propanenitrile
CID 170212578
tert-butyl (2S)-2-(2-cyanoacetyl)pyrrolidine-1-carboxylate
CID 73424848
tert-butyl 3-(2-cyanoacetyl)morpholine-4-carboxylate
CID 76668092
ditert-butyl 4-methylidenepyrrolidine-1,2-dicarboxylate
CID 18967904
3-(1-methylpyrrolidin-3-yl)-3-oxopropanenitrile
CID 116919095
(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 42553065
4-(dimethylamino)-1-[(2S)-2-(3-hydroxyazetidine-1-carbonyl)-4-methylidenepyrrolidin-1-yl]butan-1-one
CID 69252460
3-cyclooctyl-3-oxopropanenitrile
CID 15933104
3-cyclodecyl-3-oxopropanenitrile
CID 138502236

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-cyanoacetyl)-4-methylidenepyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-(2-cyanoacetyl)-4-methylidenepyrrolidine-1-carboxylic acid (CID 57173924) is (2S)-2-(2-cyanoacetyl)-4-methylidenepyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-(2-cyanoacetyl)-4-methylidenepyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-(2-cyanoacetyl)-4-methylidenepyrrolidine-1-carboxylic acid is C=C1C[C@@H](C(=O)CC#N)N(C(=O)O)C1.
What is the InChIKey of (2S)-2-(2-cyanoacetyl)-4-methylidenepyrrolidine-1-carboxylic acid?
The InChIKey is ZJPRDPXRVVIEIV-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H10N2O3/c1-6-4-7(8(12)2-3-10)11(5-6)9(13)14/h7H,1-2,4-5H2,(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-2-(2-cyanoacetyl)-4-methylidenepyrrolidine-1-carboxylic acid?
(2S)-2-(2-cyanoacetyl)-4-methylidenepyrrolidine-1-carboxylic acid has a molecular weight of 194.19 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-cyanoacetyl)-4-methylidenepyrrolidine-1-carboxylic acid is sourced from PubChem (CID 57173924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).