ethyl 2-(2-cyanoiminopyrrolidin-1-yl)acetate

C9H13N3O2 — CID 3073573

IUPACethyl 2-(2-cyanoiminopyrrolidin-1-yl)acetate
SMILESCCOC(=O)CN1CCC/C1=N\C#N
InChIInChI=1S/C9H13N3O2/c1-2-14-9(13)6-12-5-3-4-8(12)11-7-10/h2-6H2,1H3/b11-8+
InChIKeyHPYCSSKGXITAHU-DHZHZOJOSA-N
MW195.22 g/mol
LogP0.52
Rot. Bonds3

About ethyl 2-(2-cyanoiminopyrrolidin-1-yl)acetate

ethyl 2-(2-cyanoiminopyrrolidin-1-yl)acetate (PubChem CID 3073573) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is ethyl 2-(2-cyanoiminopyrrolidin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-cyanoiminopyrrolidin-1-yl)acetate
PubChem CID3073573
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Nameethyl 2-(2-cyanoiminopyrrolidin-1-yl)acetate
SMILESCCOC(=O)CN1CCC/C1=N\C#N
InChIInChI=1S/C9H13N3O2/c1-2-14-9(13)6-12-5-3-4-8(12)11-7-10/h2-6H2,1H3/b11-8+
InChIKeyHPYCSSKGXITAHU-DHZHZOJOSA-N
XLogP0.52
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2-cyanoiminopiperidin-1-yl)acetate
CID 15034768
ethyl 2-(2-sulfanylidenepyrrolidin-1-yl)acetate
CID 71395056
ethyl 2-(6-amino-3,4-dihydro-2H-quinolin-1-yl)acetate
CID 60735402
ethyl 2-[(2E)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]pyrrolidin-1-yl]acetate
CID 10890911
ethyl 2-[methyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]acetate
CID 21311677
ethyl 2-(3-methyl-2-oxopiperidin-1-yl)acetate
CID 104679887
methyl 2-[(2E)-2-chlorosulfonyliminopyrrolidin-1-yl]acetate
CID 10332570
ethyl 2-(azocan-1-yl)acetate
CID 25219274
methyl 2-[2-(dicyanomethylidene)pyrrolidin-1-yl]acetate
CID 5116701
ethyl 2-(1-hydroxy-5-methyl-3,4-dihydro-2H-pyridin-6-yl)acetate
CID 91153409
ethyl 2-(azanylidyne(113C)methyl)acetate
CID 71316554
nonyl 2-(2-oxopyrrolidin-1-yl)acetate
CID 10778404

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-cyanoiminopyrrolidin-1-yl)acetate?
The IUPAC name of ethyl 2-(2-cyanoiminopyrrolidin-1-yl)acetate (CID 3073573) is ethyl 2-(2-cyanoiminopyrrolidin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(2-cyanoiminopyrrolidin-1-yl)acetate?
The canonical SMILES for ethyl 2-(2-cyanoiminopyrrolidin-1-yl)acetate is CCOC(=O)CN1CCC/C1=N\C#N.
What is the InChIKey of ethyl 2-(2-cyanoiminopyrrolidin-1-yl)acetate?
The InChIKey is HPYCSSKGXITAHU-DHZHZOJOSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-2-14-9(13)6-12-5-3-4-8(12)11-7-10/h2-6H2,1H3/b11-8+.
What are the key properties of ethyl 2-(2-cyanoiminopyrrolidin-1-yl)acetate?
ethyl 2-(2-cyanoiminopyrrolidin-1-yl)acetate has a molecular weight of 195.22 g/mol, XLogP of 0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-cyanoiminopyrrolidin-1-yl)acetate is sourced from PubChem (CID 3073573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).