(4S,5S)-5-ethyl-4-(pyrrolidine-1-carbonyl)hept-6-enenitrile

C14H22N2O — CID 71517130

IUPAC(4S,5S)-5-ethyl-4-(pyrrolidine-1-carbonyl)hept-6-enenitrile
SMILESC=C[C@H](CC)[C@H](CCC#N)C(=O)N1CCCC1
InChIInChI=1S/C14H22N2O/c1-3-12(4-2)13(8-7-9-15)14(17)16-10-5-6-11-16/h3,12-13H,1,4-8,10-11H2,2H3/t12-,13+/m1/s1
InChIKeyVVPUOAOMPNZUJS-OLZOCXBDSA-N
MW234.34 g/mol
LogP2.74
Rot. Bonds6

About (4S,5S)-5-ethyl-4-(pyrrolidine-1-carbonyl)hept-6-enenitrile

(4S,5S)-5-ethyl-4-(pyrrolidine-1-carbonyl)hept-6-enenitrile (PubChem CID 71517130) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is (4S,5S)-5-ethyl-4-(pyrrolidine-1-carbonyl)hept-6-enenitrile.

Molecular Properties

Compound Name(4S,5S)-5-ethyl-4-(pyrrolidine-1-carbonyl)hept-6-enenitrile
PubChem CID71517130
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name(4S,5S)-5-ethyl-4-(pyrrolidine-1-carbonyl)hept-6-enenitrile
SMILESC=C[C@H](CC)[C@H](CCC#N)C(=O)N1CCCC1
InChIInChI=1S/C14H22N2O/c1-3-12(4-2)13(8-7-9-15)14(17)16-10-5-6-11-16/h3,12-13H,1,4-8,10-11H2,2H3/t12-,13+/m1/s1
InChIKeyVVPUOAOMPNZUJS-OLZOCXBDSA-N
XLogP2.74
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.74
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 (4S,5S)-5-ethyl-4-(pyrrolidine-1-carbonyl)hept-6-enenitrile?
The IUPAC name of (4S,5S)-5-ethyl-4-(pyrrolidine-1-carbonyl)hept-6-enenitrile (CID 71517130) is (4S,5S)-5-ethyl-4-(pyrrolidine-1-carbonyl)hept-6-enenitrile.
What is the SMILES notation for (4S,5S)-5-ethyl-4-(pyrrolidine-1-carbonyl)hept-6-enenitrile?
The canonical SMILES for (4S,5S)-5-ethyl-4-(pyrrolidine-1-carbonyl)hept-6-enenitrile is C=C[C@H](CC)[C@H](CCC#N)C(=O)N1CCCC1.
What is the InChIKey of (4S,5S)-5-ethyl-4-(pyrrolidine-1-carbonyl)hept-6-enenitrile?
The InChIKey is VVPUOAOMPNZUJS-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H22N2O/c1-3-12(4-2)13(8-7-9-15)14(17)16-10-5-6-11-16/h3,12-13H,1,4-8,10-11H2,2H3/t12-,13+/m1/s1.
What are the key properties of (4S,5S)-5-ethyl-4-(pyrrolidine-1-carbonyl)hept-6-enenitrile?
(4S,5S)-5-ethyl-4-(pyrrolidine-1-carbonyl)hept-6-enenitrile has a molecular weight of 234.34 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-ethyl-4-(pyrrolidine-1-carbonyl)hept-6-enenitrile is sourced from PubChem (CID 71517130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).