(2S)-1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl)pyrrolidine-2-carbonitrile

C13H19N3O — CID 87958450

IUPAC(2S)-1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl)pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)C1CC2CCCC2N1
InChIInChI=1S/C13H19N3O/c14-8-10-4-2-6-16(10)13(17)12-7-9-3-1-5-11(9)15-12/h9-12,15H,1-7H2/t9?,10-,11?,12?/m0/s1
InChIKeyHBGGNAQDGFIHST-GHNGPNRHSA-N
MW233.31 g/mol
LogP1.03
Rot. Bonds1

About (2S)-1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl)pyrrolidine-2-carbonitrile

(2S)-1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl)pyrrolidine-2-carbonitrile (PubChem CID 87958450) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is (2S)-1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl)pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl)pyrrolidine-2-carbonitrile
PubChem CID87958450
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name(2S)-1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl)pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)C1CC2CCCC2N1
InChIInChI=1S/C13H19N3O/c14-8-10-4-2-6-16(10)13(17)12-7-9-3-1-5-11(9)15-12/h9-12,15H,1-7H2/t9?,10-,11?,12?/m0/s1
InChIKeyHBGGNAQDGFIHST-GHNGPNRHSA-N
XLogP1.03
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl)pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl)pyrrolidine-2-carbonitrile (CID 87958450) is (2S)-1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl)pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl)pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl)pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)C1CC2CCCC2N1.
What is the InChIKey of (2S)-1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl)pyrrolidine-2-carbonitrile?
The InChIKey is HBGGNAQDGFIHST-GHNGPNRHSA-N. The full InChI is InChI=1S/C13H19N3O/c14-8-10-4-2-6-16(10)13(17)12-7-9-3-1-5-11(9)15-12/h9-12,15H,1-7H2/t9?,10-,11?,12?/m0/s1.
What are the key properties of (2S)-1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl)pyrrolidine-2-carbonitrile?
(2S)-1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl)pyrrolidine-2-carbonitrile has a molecular weight of 233.31 g/mol, XLogP of 1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl)pyrrolidine-2-carbonitrile is sourced from PubChem (CID 87958450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).