[2-(2-cyanoacetyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate

C12H18N2O3 — CID 174878117

IUPAC[2-(2-cyanoacetyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCCC1C(=O)CC#N
InChIInChI=1S/C12H18N2O3/c1-12(2,3)11(16)17-14-8-4-5-9(14)10(15)6-7-13/h9H,4-6,8H2,1-3H3
InChIKeyIWCLCRQAQFOMML-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.44
Rot. Bonds3

About [2-(2-cyanoacetyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate

[2-(2-cyanoacetyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174878117) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is [2-(2-cyanoacetyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-(2-cyanoacetyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174878117
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name[2-(2-cyanoacetyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCCC1C(=O)CC#N
InChIInChI=1S/C12H18N2O3/c1-12(2,3)11(16)17-14-8-4-5-9(14)10(15)6-7-13/h9H,4-6,8H2,1-3H3
InChIKeyIWCLCRQAQFOMML-UHFFFAOYSA-N
XLogP1.44
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-2-(1-amino-4-cyanobutyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 175605791
tert-butyl (2S)-2-(2-cyanoacetyl)pyrrolidine-1-carboxylate
CID 73424848
(2-hydroxypyrrolidin-1-yl) 2,2-dimethylpropanoate
CID 130129550
[2-(methylcarbamoyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174530094
[(2S)-2-(3,5-difluorobenzoyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174973192
3-oxo-3-(1-phosphanylpyrrolidin-2-yl)propanenitrile
CID 170212578
[(2R)-2-[3,4,5-tris(fluoromethyl)benzoyl]pyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174973133
[(2R)-2-[2-(2-nitrophenoxy)acetyl]pyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174974109
[(2S)-2-(methylsulfonyloxymethyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174811572
tert-butyl (3S)-3-(2-cyanoacetyl)piperidine-1-carboxylate
CID 1448007
[2-(aminomethyl)azetidin-1-yl] 2,2-dimethylpropanoate
CID 168867812
tert-butyl 3-(2-cyanoacetyl)morpholine-4-carboxylate
CID 76668092

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoacetyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [2-(2-cyanoacetyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate (CID 174878117) is [2-(2-cyanoacetyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-(2-cyanoacetyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-(2-cyanoacetyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCCC1C(=O)CC#N.
What is the InChIKey of [2-(2-cyanoacetyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is IWCLCRQAQFOMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-12(2,3)11(16)17-14-8-4-5-9(14)10(15)6-7-13/h9H,4-6,8H2,1-3H3.
What are the key properties of [2-(2-cyanoacetyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate?
[2-(2-cyanoacetyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 238.29 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoacetyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174878117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).