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

C13H21N3O — CID 11602713

IUPAC(2S)-1-[(2S,5R)-5-propan-2-ylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESCC(C)[C@H]1CC[C@@H](C(=O)N2CCC[C@H]2C#N)N1
InChIInChI=1S/C13H21N3O/c1-9(2)11-5-6-12(15-11)13(17)16-7-3-4-10(16)8-14/h9-12,15H,3-7H2,1-2H3/t10-,11+,12-/m0/s1
InChIKeyWWTVQQHRDCLKFR-TUAOUCFPSA-N
MW235.33 g/mol
LogP1.28
Rot. Bonds2

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

(2S)-1-[(2S,5R)-5-propan-2-ylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 11602713) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is (2S)-1-[(2S,5R)-5-propan-2-ylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S,5R)-5-propan-2-ylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID11602713
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name(2S)-1-[(2S,5R)-5-propan-2-ylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESCC(C)[C@H]1CC[C@@H](C(=O)N2CCC[C@H]2C#N)N1
InChIInChI=1S/C13H21N3O/c1-9(2)11-5-6-12(15-11)13(17)16-7-3-4-10(16)8-14/h9-12,15H,3-7H2,1-2H3/t10-,11+,12-/m0/s1
InChIKeyWWTVQQHRDCLKFR-TUAOUCFPSA-N
XLogP1.28
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,5R)-5-propan-2-ylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S,5R)-5-propan-2-ylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 11602713) is (2S)-1-[(2S,5R)-5-propan-2-ylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S,5R)-5-propan-2-ylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S,5R)-5-propan-2-ylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is CC(C)[C@H]1CC[C@@H](C(=O)N2CCC[C@H]2C#N)N1.
What is the InChIKey of (2S)-1-[(2S,5R)-5-propan-2-ylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is WWTVQQHRDCLKFR-TUAOUCFPSA-N. The full InChI is InChI=1S/C13H21N3O/c1-9(2)11-5-6-12(15-11)13(17)16-7-3-4-10(16)8-14/h9-12,15H,3-7H2,1-2H3/t10-,11+,12-/m0/s1.
What are the key properties of (2S)-1-[(2S,5R)-5-propan-2-ylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S,5R)-5-propan-2-ylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 235.33 g/mol, XLogP of 1.28, 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-propan-2-ylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11602713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).