2-cyanoethyl 2-pyrrolidin-1-ylpropanoate

C10H16N2O2 — CID 66592806

IUPAC2-cyanoethyl 2-pyrrolidin-1-ylpropanoate
SMILESCC(C(=O)OCCC#N)N1CCCC1
InChIInChI=1S/C10H16N2O2/c1-9(12-6-2-3-7-12)10(13)14-8-4-5-11/h9H,2-4,6-8H2,1H3
InChIKeyWQMGZJSMCHBGJO-UHFFFAOYSA-N
MW196.25 g/mol
LogP0.93
Rot. Bonds4

About 2-cyanoethyl 2-pyrrolidin-1-ylpropanoate

2-cyanoethyl 2-pyrrolidin-1-ylpropanoate (PubChem CID 66592806) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-cyanoethyl 2-pyrrolidin-1-ylpropanoate.

Molecular Properties

Compound Name2-cyanoethyl 2-pyrrolidin-1-ylpropanoate
PubChem CID66592806
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name2-cyanoethyl 2-pyrrolidin-1-ylpropanoate
SMILESCC(C(=O)OCCC#N)N1CCCC1
InChIInChI=1S/C10H16N2O2/c1-9(12-6-2-3-7-12)10(13)14-8-4-5-11/h9H,2-4,6-8H2,1H3
InChIKeyWQMGZJSMCHBGJO-UHFFFAOYSA-N
XLogP0.93
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 2-pyrrolidin-1-ylpropanoate?
The IUPAC name of 2-cyanoethyl 2-pyrrolidin-1-ylpropanoate (CID 66592806) is 2-cyanoethyl 2-pyrrolidin-1-ylpropanoate.
What is the SMILES notation for 2-cyanoethyl 2-pyrrolidin-1-ylpropanoate?
The canonical SMILES for 2-cyanoethyl 2-pyrrolidin-1-ylpropanoate is CC(C(=O)OCCC#N)N1CCCC1.
What is the InChIKey of 2-cyanoethyl 2-pyrrolidin-1-ylpropanoate?
The InChIKey is WQMGZJSMCHBGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-9(12-6-2-3-7-12)10(13)14-8-4-5-11/h9H,2-4,6-8H2,1H3.
What are the key properties of 2-cyanoethyl 2-pyrrolidin-1-ylpropanoate?
2-cyanoethyl 2-pyrrolidin-1-ylpropanoate has a molecular weight of 196.25 g/mol, XLogP of 0.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 2-pyrrolidin-1-ylpropanoate is sourced from PubChem (CID 66592806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).