(2R,3Z)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-oxopyrrolidin-1-yl)methyl]hexa-3,5-dienenitrile

C15H22N2O2 — CID 167185231

IUPAC(2R,3Z)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-oxopyrrolidin-1-yl)methyl]hexa-3,5-dienenitrile
SMILESC=C(/C=C\[C@@H](C#N)CN1CCCC1=O)OC(C)(C)C
InChIInChI=1S/C15H22N2O2/c1-12(19-15(2,3)4)7-8-13(10-16)11-17-9-5-6-14(17)18/h7-8,13H,1,5-6,9,11H2,2-4H3/b8-7-/t13-/m0/s1
InChIKeyUOYUAPPNDYEBEO-WSROAFLRSA-N
MW262.35 g/mol
LogP2.63
Rot. Bonds5

About (2R,3Z)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-oxopyrrolidin-1-yl)methyl]hexa-3,5-dienenitrile

(2R,3Z)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-oxopyrrolidin-1-yl)methyl]hexa-3,5-dienenitrile (PubChem CID 167185231) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is (2R,3Z)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-oxopyrrolidin-1-yl)methyl]hexa-3,5-dienenitrile.

Molecular Properties

Compound Name(2R,3Z)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-oxopyrrolidin-1-yl)methyl]hexa-3,5-dienenitrile
PubChem CID167185231
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name(2R,3Z)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-oxopyrrolidin-1-yl)methyl]hexa-3,5-dienenitrile
SMILESC=C(/C=C\[C@@H](C#N)CN1CCCC1=O)OC(C)(C)C
InChIInChI=1S/C15H22N2O2/c1-12(19-15(2,3)4)7-8-13(10-16)11-17-9-5-6-14(17)18/h7-8,13H,1,5-6,9,11H2,2-4H3/b8-7-/t13-/m0/s1
InChIKeyUOYUAPPNDYEBEO-WSROAFLRSA-N
XLogP2.63
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3Z)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-oxopyrrolidin-1-yl)methyl]hexa-3,5-dienenitrile?
The IUPAC name of (2R,3Z)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-oxopyrrolidin-1-yl)methyl]hexa-3,5-dienenitrile (CID 167185231) is (2R,3Z)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-oxopyrrolidin-1-yl)methyl]hexa-3,5-dienenitrile.
What is the SMILES notation for (2R,3Z)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-oxopyrrolidin-1-yl)methyl]hexa-3,5-dienenitrile?
The canonical SMILES for (2R,3Z)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-oxopyrrolidin-1-yl)methyl]hexa-3,5-dienenitrile is C=C(/C=C\[C@@H](C#N)CN1CCCC1=O)OC(C)(C)C.
What is the InChIKey of (2R,3Z)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-oxopyrrolidin-1-yl)methyl]hexa-3,5-dienenitrile?
The InChIKey is UOYUAPPNDYEBEO-WSROAFLRSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-12(19-15(2,3)4)7-8-13(10-16)11-17-9-5-6-14(17)18/h7-8,13H,1,5-6,9,11H2,2-4H3/b8-7-/t13-/m0/s1.
What are the key properties of (2R,3Z)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-oxopyrrolidin-1-yl)methyl]hexa-3,5-dienenitrile?
(2R,3Z)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-oxopyrrolidin-1-yl)methyl]hexa-3,5-dienenitrile has a molecular weight of 262.35 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3Z)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-oxopyrrolidin-1-yl)methyl]hexa-3,5-dienenitrile is sourced from PubChem (CID 167185231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).