ethyl 3-cyano-1-formylpyrrolidine-3-carboxylate

C9H12N2O3 — CID 145050669

IUPACethyl 3-cyano-1-formylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(C#N)CCN(C=O)C1
InChIInChI=1S/C9H12N2O3/c1-2-14-8(13)9(5-10)3-4-11(6-9)7-12/h7H,2-4,6H2,1H3
InChIKeyNXQYGZAJASFHNE-UHFFFAOYSA-N
MW196.21 g/mol
LogP-0.08
Rot. Bonds3

About ethyl 3-cyano-1-formylpyrrolidine-3-carboxylate

ethyl 3-cyano-1-formylpyrrolidine-3-carboxylate (PubChem CID 145050669) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is ethyl 3-cyano-1-formylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-1-formylpyrrolidine-3-carboxylate
PubChem CID145050669
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Nameethyl 3-cyano-1-formylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(C#N)CCN(C=O)C1
InChIInChI=1S/C9H12N2O3/c1-2-14-8(13)9(5-10)3-4-11(6-9)7-12/h7H,2-4,6H2,1H3
InChIKeyNXQYGZAJASFHNE-UHFFFAOYSA-N
XLogP-0.08
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-cyano-3-ethylcyclobutane-1-carboxylate
CID 79560172
ethyl 3-cyanopyrrolidine-3-carboxylate;hydrochloride
CID 154814329
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CID 53395322
ethyl 1-cyano-3-propylcyclobutane-1-carboxylate
CID 79559745
diethyl 3,10-dicyano-1,12-dimethyl-2,4,9,11-tetrahydroquinolino[7,8-h]quinoline-3,10-dicarboxylate
CID 54753600
ethyl 3-(3-fluoro-1-formylpiperidin-3-yl)propanoate
CID 131996982
ethyl 4-formylpiperazine-1-carboxylate
CID 14972642
ethyl 5-cyano-3,5-dimethyl-4H-pyrazole-3-carboxylate
CID 15568429
diethyl (1R,2S)-1,2-dicyanospiro[2.5]octane-1,2-dicarboxylate
CID 792862
octyl 1-cyanocyclopropane-1-carboxylate
CID 86056759
ethyl 1-[4-[(1-cyanocyclopropanecarbonyl)amino]phenyl]cyclopropane-1-carboxylate
CID 100789221
propyl 4-cyanooxane-4-carboxylate
CID 69413427

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-1-formylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl 3-cyano-1-formylpyrrolidine-3-carboxylate (CID 145050669) is ethyl 3-cyano-1-formylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 3-cyano-1-formylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 3-cyano-1-formylpyrrolidine-3-carboxylate is CCOC(=O)C1(C#N)CCN(C=O)C1.
What is the InChIKey of ethyl 3-cyano-1-formylpyrrolidine-3-carboxylate?
The InChIKey is NXQYGZAJASFHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-2-14-8(13)9(5-10)3-4-11(6-9)7-12/h7H,2-4,6H2,1H3.
What are the key properties of ethyl 3-cyano-1-formylpyrrolidine-3-carboxylate?
ethyl 3-cyano-1-formylpyrrolidine-3-carboxylate has a molecular weight of 196.21 g/mol, XLogP of -0.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-1-formylpyrrolidine-3-carboxylate is sourced from PubChem (CID 145050669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).