(2S)-1-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

C12H19N3O — CID 11500939

IUPAC(2S)-1-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESCC[C@@H]1CC[C@@H](C(=O)N2CCC[C@H]2C#N)N1
InChIInChI=1S/C12H19N3O/c1-2-9-5-6-11(14-9)12(16)15-7-3-4-10(15)8-13/h9-11,14H,2-7H2,1H3/t9-,10+,11+/m1/s1
InChIKeyPZEFTXJEGXUMRS-VWYCJHECSA-N
MW221.30 g/mol
LogP1.03
Rot. Bonds2

About (2S)-1-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 11500939) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is (2S)-1-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID11500939
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name(2S)-1-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESCC[C@@H]1CC[C@@H](C(=O)N2CCC[C@H]2C#N)N1
InChIInChI=1S/C12H19N3O/c1-2-9-5-6-11(14-9)12(16)15-7-3-4-10(15)8-13/h9-11,14H,2-7H2,1H3/t9-,10+,11+/m1/s1
InChIKeyPZEFTXJEGXUMRS-VWYCJHECSA-N
XLogP1.03
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-{[(2S,5R)-5-(propan-2-yl)pyrrolidin-2-yl]carbonyl}pyrrolidine-2-carbonitrile
CID 11602713
(2S)-1-{[(2S,5S)-5-methylpyrrolidin-2-yl]carbonyl}pyrrolidine-2-carbonitrile
CID 11623929
(2S)-1-{[(2S,5S)-5-ethylpyrrolidin-2-yl]carbonyl}pyrrolidine-2-carbonitrile
CID 11638575
(2S)-1-[(2S)-pyrrolidin-2-ylcarbonyl]pyrrolidine-2-carbonitrile
CID 18391459
2-[(2S,3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-methylpyrrolidin-3-yl]-N,N-dimethylacetamide
CID 11415118
(S)-1-((2S,4S)-4-Amino-pyrrolidine-2-carbonyl)-pyrrolidine-2-carbonitrile
CID 44400588
(S)-1-((3S,5S)-3-propylpyrrolidine-5-carbonyl)pyrrolidine-2-carbonitrile
CID 44429117
(2S)-1-{[(2S,4S)-4-isobutyl-2-pyrrolidinyl]carbonyl}-2-pyrrolidinecarbonitrile
CID 44429120
2-((3R,5S)-5-{[(2S)-2-cyano-1-pyrrolidinyl]carbonyl}-3-pyrrolidinyl)-N,N-dimethylacetamide
CID 44429609
3-((3S,5S)-5-{[(2S)-2-cyano-1-pyrrolidinyl]carbonyl}-3-pyrrolidinyl)-N,N-dimethylpropanamide
CID 44429610
(2S,3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-ethyl-N,N-dimethylpyrrolidine-3-carboxamide
CID 44452075
1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 91248515

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 11500939) is (2S)-1-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is CC[C@@H]1CC[C@@H](C(=O)N2CCC[C@H]2C#N)N1.
What is the InChIKey of (2S)-1-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is PZEFTXJEGXUMRS-VWYCJHECSA-N. The full InChI is InChI=1S/C12H19N3O/c1-2-9-5-6-11(14-9)12(16)15-7-3-4-10(15)8-13/h9-11,14H,2-7H2,1H3/t9-,10+,11+/m1/s1.
What are the key properties of (2S)-1-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 221.30 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11500939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).