(2S,5R)-1-(2-cyclohexylacetyl)-5-ethenylpyrrolidine-2-carbonitrile

C15H22N2O — CID 91481594

IUPAC(2S,5R)-1-(2-cyclohexylacetyl)-5-ethenylpyrrolidine-2-carbonitrile
SMILESC=C[C@H]1CC[C@@H](C#N)N1C(=O)CC1CCCCC1
InChIInChI=1S/C15H22N2O/c1-2-13-8-9-14(11-16)17(13)15(18)10-12-6-4-3-5-7-12/h2,12-14H,1,3-10H2/t13-,14-/m0/s1
InChIKeyGFFMZSZWJQIPCX-KBPBESRZSA-N
MW246.35 g/mol
LogP3.03
Rot. Bonds3

About (2S,5R)-1-(2-cyclohexylacetyl)-5-ethenylpyrrolidine-2-carbonitrile

(2S,5R)-1-(2-cyclohexylacetyl)-5-ethenylpyrrolidine-2-carbonitrile (PubChem CID 91481594) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is (2S,5R)-1-(2-cyclohexylacetyl)-5-ethenylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,5R)-1-(2-cyclohexylacetyl)-5-ethenylpyrrolidine-2-carbonitrile
PubChem CID91481594
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name(2S,5R)-1-(2-cyclohexylacetyl)-5-ethenylpyrrolidine-2-carbonitrile
SMILESC=C[C@H]1CC[C@@H](C#N)N1C(=O)CC1CCCCC1
InChIInChI=1S/C15H22N2O/c1-2-13-8-9-14(11-16)17(13)15(18)10-12-6-4-3-5-7-12/h2,12-14H,1,3-10H2/t13-,14-/m0/s1
InChIKeyGFFMZSZWJQIPCX-KBPBESRZSA-N
XLogP3.03
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-(2-cyclohexylacetyl)-5-ethenylpyrrolidine-2-carbonitrile?
The IUPAC name of (2S,5R)-1-(2-cyclohexylacetyl)-5-ethenylpyrrolidine-2-carbonitrile (CID 91481594) is (2S,5R)-1-(2-cyclohexylacetyl)-5-ethenylpyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,5R)-1-(2-cyclohexylacetyl)-5-ethenylpyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,5R)-1-(2-cyclohexylacetyl)-5-ethenylpyrrolidine-2-carbonitrile is C=C[C@H]1CC[C@@H](C#N)N1C(=O)CC1CCCCC1.
What is the InChIKey of (2S,5R)-1-(2-cyclohexylacetyl)-5-ethenylpyrrolidine-2-carbonitrile?
The InChIKey is GFFMZSZWJQIPCX-KBPBESRZSA-N. The full InChI is InChI=1S/C15H22N2O/c1-2-13-8-9-14(11-16)17(13)15(18)10-12-6-4-3-5-7-12/h2,12-14H,1,3-10H2/t13-,14-/m0/s1.
What are the key properties of (2S,5R)-1-(2-cyclohexylacetyl)-5-ethenylpyrrolidine-2-carbonitrile?
(2S,5R)-1-(2-cyclohexylacetyl)-5-ethenylpyrrolidine-2-carbonitrile has a molecular weight of 246.35 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-(2-cyclohexylacetyl)-5-ethenylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 91481594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).