(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-(3-methylbut-2-enoxy)ethanimine

C17H32N2O2 — CID 11130238

IUPAC(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-(3-methylbut-2-enoxy)ethanimine
SMILESCCC(CC)(OC)[C@@H]1CCCN1/N=C/COCC=C(C)C
InChIInChI=1S/C17H32N2O2/c1-6-17(7-2,20-5)16-9-8-12-19(16)18-11-14-21-13-10-15(3)4/h10-11,16H,6-9,12-14H2,1-5H3/b18-11+/t16-/m0/s1
InChIKeyHYOZWHJSQPWFTR-GYKGCMEESA-N
MW296.45 g/mol
LogP3.62
Rot. Bonds9

About (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-(3-methylbut-2-enoxy)ethanimine

(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-(3-methylbut-2-enoxy)ethanimine (PubChem CID 11130238) has the molecular formula C17H32N2O2 and a molecular weight of 296.45 g/mol. Its IUPAC name is (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-(3-methylbut-2-enoxy)ethanimine.

Molecular Properties

Compound Name(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-(3-methylbut-2-enoxy)ethanimine
PubChem CID11130238
Molecular FormulaC17H32N2O2
Molecular Weight296.45 g/mol
Exact Mass296.25
IUPAC Name(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-(3-methylbut-2-enoxy)ethanimine
SMILESCCC(CC)(OC)[C@@H]1CCCN1/N=C/COCC=C(C)C
InChIInChI=1S/C17H32N2O2/c1-6-17(7-2,20-5)16-9-8-12-19(16)18-11-14-21-13-10-15(3)4/h10-11,16H,6-9,12-14H2,1-5H3/b18-11+/t16-/m0/s1
InChIKeyHYOZWHJSQPWFTR-GYKGCMEESA-N
XLogP3.62
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-1-(3-methylbut-2-enoxy)butan-2-imine
CID 11099392
(E)-2-[(E)-hex-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]ethanimine
CID 15256171
(E)-2-[(E)-hept-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]ethanimine
CID 15256173
(E)-2-[(E)-but-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]ethanimine
CID 11011470
(E)-1-[(E)-but-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]butan-2-imine
CID 15256148
(E)-1-[(E)-hex-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]butan-2-imine
CID 15256149
(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-[(E)-pent-2-enoxy]ethanimine
CID 15256170
(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-[(E)-4-methylpent-2-enoxy]ethanimine
CID 15256172
(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-[(E)-3-methylhex-2-enoxy]ethanimine
CID 134880368
(E)-2-[(E)-4,4-dimethylpent-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]ethanimine
CID 134880373
(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-[(E)-3,4,4-trimethylpent-2-enoxy]ethanimine
CID 134880424
(E)-2-[(E)-3,4-dimethylpent-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]ethanimine
CID 134880516

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-(3-methylbut-2-enoxy)ethanimine?
The IUPAC name of (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-(3-methylbut-2-enoxy)ethanimine (CID 11130238) is (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-(3-methylbut-2-enoxy)ethanimine.
What is the SMILES notation for (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-(3-methylbut-2-enoxy)ethanimine?
The canonical SMILES for (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-(3-methylbut-2-enoxy)ethanimine is CCC(CC)(OC)[C@@H]1CCCN1/N=C/COCC=C(C)C.
What is the InChIKey of (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-(3-methylbut-2-enoxy)ethanimine?
The InChIKey is HYOZWHJSQPWFTR-GYKGCMEESA-N. The full InChI is InChI=1S/C17H32N2O2/c1-6-17(7-2,20-5)16-9-8-12-19(16)18-11-14-21-13-10-15(3)4/h10-11,16H,6-9,12-14H2,1-5H3/b18-11+/t16-/m0/s1.
What are the key properties of (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-(3-methylbut-2-enoxy)ethanimine?
(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-(3-methylbut-2-enoxy)ethanimine has a molecular weight of 296.45 g/mol, XLogP of 3.62, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-(3-methylbut-2-enoxy)ethanimine is sourced from PubChem (CID 11130238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).