cyanomethyl 2-pyrrolidin-1-ylpropanoate

C9H14N2O2 — CID 66592973

IUPACcyanomethyl 2-pyrrolidin-1-ylpropanoate
SMILESCC(C(=O)OCC#N)N1CCCC1
InChIInChI=1S/C9H14N2O2/c1-8(9(12)13-7-4-10)11-5-2-3-6-11/h8H,2-3,5-7H2,1H3
InChIKeyVCYXFGMRSBWQLX-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.54
Rot. Bonds3

About cyanomethyl 2-pyrrolidin-1-ylpropanoate

cyanomethyl 2-pyrrolidin-1-ylpropanoate (PubChem CID 66592973) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is cyanomethyl 2-pyrrolidin-1-ylpropanoate.

Molecular Properties

Compound Namecyanomethyl 2-pyrrolidin-1-ylpropanoate
PubChem CID66592973
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Namecyanomethyl 2-pyrrolidin-1-ylpropanoate
SMILESCC(C(=O)OCC#N)N1CCCC1
InChIInChI=1S/C9H14N2O2/c1-8(9(12)13-7-4-10)11-5-2-3-6-11/h8H,2-3,5-7H2,1H3
InChIKeyVCYXFGMRSBWQLX-UHFFFAOYSA-N
XLogP0.54
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl 2-pyrrolidin-1-ylpropanoate?
The IUPAC name of cyanomethyl 2-pyrrolidin-1-ylpropanoate (CID 66592973) is cyanomethyl 2-pyrrolidin-1-ylpropanoate.
What is the SMILES notation for cyanomethyl 2-pyrrolidin-1-ylpropanoate?
The canonical SMILES for cyanomethyl 2-pyrrolidin-1-ylpropanoate is CC(C(=O)OCC#N)N1CCCC1.
What is the InChIKey of cyanomethyl 2-pyrrolidin-1-ylpropanoate?
The InChIKey is VCYXFGMRSBWQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-8(9(12)13-7-4-10)11-5-2-3-6-11/h8H,2-3,5-7H2,1H3.
What are the key properties of cyanomethyl 2-pyrrolidin-1-ylpropanoate?
cyanomethyl 2-pyrrolidin-1-ylpropanoate has a molecular weight of 182.22 g/mol, XLogP of 0.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 2-pyrrolidin-1-ylpropanoate is sourced from PubChem (CID 66592973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).