(2S)-1-[(2S,4S,5S)-5-methyl-4-(piperidine-1-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

C17H26N4O2 — CID 11313182

IUPAC(2S)-1-[(2S,4S,5S)-5-methyl-4-(piperidine-1-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESC[C@@H]1N[C@H](C(=O)N2CCC[C@H]2C#N)C[C@@H]1C(=O)N1CCCCC1
InChIInChI=1S/C17H26N4O2/c1-12-14(16(22)20-7-3-2-4-8-20)10-15(19-12)17(23)21-9-5-6-13(21)11-18/h12-15,19H,2-10H2,1H3/t12-,13-,14-,15-/m0/s1
InChIKeyJPDZLQLTXXLIRW-AJNGGQMLSA-N
MW318.42 g/mol
LogP0.88
Rot. Bonds2

About (2S)-1-[(2S,4S,5S)-5-methyl-4-(piperidine-1-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S,4S,5S)-5-methyl-4-(piperidine-1-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 11313182) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is (2S)-1-[(2S,4S,5S)-5-methyl-4-(piperidine-1-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S,4S,5S)-5-methyl-4-(piperidine-1-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID11313182
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name(2S)-1-[(2S,4S,5S)-5-methyl-4-(piperidine-1-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESC[C@@H]1N[C@H](C(=O)N2CCC[C@H]2C#N)C[C@@H]1C(=O)N1CCCCC1
InChIInChI=1S/C17H26N4O2/c1-12-14(16(22)20-7-3-2-4-8-20)10-15(19-12)17(23)21-9-5-6-13(21)11-18/h12-15,19H,2-10H2,1H3/t12-,13-,14-,15-/m0/s1
InChIKeyJPDZLQLTXXLIRW-AJNGGQMLSA-N
XLogP0.88
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4S,5S)-5-methyl-4-(piperidine-1-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S,4S,5S)-5-methyl-4-(piperidine-1-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 11313182) is (2S)-1-[(2S,4S,5S)-5-methyl-4-(piperidine-1-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S,4S,5S)-5-methyl-4-(piperidine-1-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S,4S,5S)-5-methyl-4-(piperidine-1-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is C[C@@H]1N[C@H](C(=O)N2CCC[C@H]2C#N)C[C@@H]1C(=O)N1CCCCC1.
What is the InChIKey of (2S)-1-[(2S,4S,5S)-5-methyl-4-(piperidine-1-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is JPDZLQLTXXLIRW-AJNGGQMLSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-12-14(16(22)20-7-3-2-4-8-20)10-15(19-12)17(23)21-9-5-6-13(21)11-18/h12-15,19H,2-10H2,1H3/t12-,13-,14-,15-/m0/s1.
What are the key properties of (2S)-1-[(2S,4S,5S)-5-methyl-4-(piperidine-1-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S,4S,5S)-5-methyl-4-(piperidine-1-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 318.42 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4S,5S)-5-methyl-4-(piperidine-1-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11313182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).