(2R)-1-[(1S,6R)-6-aminocyclohex-3-ene-1-carbonyl]-2-methylpyrrolidin-1-ium-1-carbonitrile

C13H20N3O+ — CID 57253761

IUPAC(2R)-1-[(1S,6R)-6-aminocyclohex-3-ene-1-carbonyl]-2-methylpyrrolidin-1-ium-1-carbonitrile
SMILESC[C@@H]1CCC[N+]1(C#N)C(=O)[C@H]1CC=CC[C@H]1N
InChIInChI=1S/C13H20N3O/c1-10-5-4-8-16(10,9-14)13(17)11-6-2-3-7-12(11)15/h2-3,10-12H,4-8,15H2,1H3/q+1/t10-,11+,12-,16?/m1/s1
InChIKeyHZJBZPITBWRZQF-MDKIGHCISA-N
MW234.32 g/mol
LogP1.29
Rot. Bonds1

About (2R)-1-[(1S,6R)-6-aminocyclohex-3-ene-1-carbonyl]-2-methylpyrrolidin-1-ium-1-carbonitrile

(2R)-1-[(1S,6R)-6-aminocyclohex-3-ene-1-carbonyl]-2-methylpyrrolidin-1-ium-1-carbonitrile (PubChem CID 57253761) has the molecular formula C13H20N3O+ and a molecular weight of 234.32 g/mol. Its IUPAC name is (2R)-1-[(1S,6R)-6-aminocyclohex-3-ene-1-carbonyl]-2-methylpyrrolidin-1-ium-1-carbonitrile.

Molecular Properties

Compound Name(2R)-1-[(1S,6R)-6-aminocyclohex-3-ene-1-carbonyl]-2-methylpyrrolidin-1-ium-1-carbonitrile
PubChem CID57253761
Molecular FormulaC13H20N3O+
Molecular Weight234.32 g/mol
Exact Mass234.16
IUPAC Name(2R)-1-[(1S,6R)-6-aminocyclohex-3-ene-1-carbonyl]-2-methylpyrrolidin-1-ium-1-carbonitrile
SMILESC[C@@H]1CCC[N+]1(C#N)C(=O)[C@H]1CC=CC[C@H]1N
InChIInChI=1S/C13H20N3O/c1-10-5-4-8-16(10,9-14)13(17)11-6-2-3-7-12(11)15/h2-3,10-12H,4-8,15H2,1H3/q+1/t10-,11+,12-,16?/m1/s1
InChIKeyHZJBZPITBWRZQF-MDKIGHCISA-N
XLogP1.29
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(1S,6R)-6-aminocyclohex-3-ene-1-carbonyl]-2-methylpyrrolidin-1-ium-1-carbonitrile?
The IUPAC name of (2R)-1-[(1S,6R)-6-aminocyclohex-3-ene-1-carbonyl]-2-methylpyrrolidin-1-ium-1-carbonitrile (CID 57253761) is (2R)-1-[(1S,6R)-6-aminocyclohex-3-ene-1-carbonyl]-2-methylpyrrolidin-1-ium-1-carbonitrile.
What is the SMILES notation for (2R)-1-[(1S,6R)-6-aminocyclohex-3-ene-1-carbonyl]-2-methylpyrrolidin-1-ium-1-carbonitrile?
The canonical SMILES for (2R)-1-[(1S,6R)-6-aminocyclohex-3-ene-1-carbonyl]-2-methylpyrrolidin-1-ium-1-carbonitrile is C[C@@H]1CCC[N+]1(C#N)C(=O)[C@H]1CC=CC[C@H]1N.
What is the InChIKey of (2R)-1-[(1S,6R)-6-aminocyclohex-3-ene-1-carbonyl]-2-methylpyrrolidin-1-ium-1-carbonitrile?
The InChIKey is HZJBZPITBWRZQF-MDKIGHCISA-N. The full InChI is InChI=1S/C13H20N3O/c1-10-5-4-8-16(10,9-14)13(17)11-6-2-3-7-12(11)15/h2-3,10-12H,4-8,15H2,1H3/q+1/t10-,11+,12-,16?/m1/s1.
What are the key properties of (2R)-1-[(1S,6R)-6-aminocyclohex-3-ene-1-carbonyl]-2-methylpyrrolidin-1-ium-1-carbonitrile?
(2R)-1-[(1S,6R)-6-aminocyclohex-3-ene-1-carbonyl]-2-methylpyrrolidin-1-ium-1-carbonitrile has a molecular weight of 234.32 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(1S,6R)-6-aminocyclohex-3-ene-1-carbonyl]-2-methylpyrrolidin-1-ium-1-carbonitrile is sourced from PubChem (CID 57253761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).