(2S)-2-(methoxymethyl)-1-[(3E)-5-methoxy-3-methylpenta-1,3-dien-2-yl]pyrrolidine

C13H23NO2 — CID 10911229

IUPAC(2S)-2-(methoxymethyl)-1-[(3E)-5-methoxy-3-methylpenta-1,3-dien-2-yl]pyrrolidine
SMILESC=C(/C(C)=C/COC)N1CCC[C@H]1COC
InChIInChI=1S/C13H23NO2/c1-11(7-9-15-3)12(2)14-8-5-6-13(14)10-16-4/h7,13H,2,5-6,8-10H2,1,3-4H3/b11-7+/t13-/m0/s1
InChIKeyPNPNSESLSBYTGU-HJTPGIPUSA-N
MW225.33 g/mol
LogP2.20
Rot. Bonds6

About (2S)-2-(methoxymethyl)-1-[(3E)-5-methoxy-3-methylpenta-1,3-dien-2-yl]pyrrolidine

(2S)-2-(methoxymethyl)-1-[(3E)-5-methoxy-3-methylpenta-1,3-dien-2-yl]pyrrolidine (PubChem CID 10911229) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is (2S)-2-(methoxymethyl)-1-[(3E)-5-methoxy-3-methylpenta-1,3-dien-2-yl]pyrrolidine.

Molecular Properties

Compound Name(2S)-2-(methoxymethyl)-1-[(3E)-5-methoxy-3-methylpenta-1,3-dien-2-yl]pyrrolidine
PubChem CID10911229
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name(2S)-2-(methoxymethyl)-1-[(3E)-5-methoxy-3-methylpenta-1,3-dien-2-yl]pyrrolidine
SMILESC=C(/C(C)=C/COC)N1CCC[C@H]1COC
InChIInChI=1S/C13H23NO2/c1-11(7-9-15-3)12(2)14-8-5-6-13(14)10-16-4/h7,13H,2,5-6,8-10H2,1,3-4H3/b11-7+/t13-/m0/s1
InChIKeyPNPNSESLSBYTGU-HJTPGIPUSA-N
XLogP2.20
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2E)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylpenta-2,4-dienoxy]-trimethylsilane
CID 10957001
tert-butyl-[(2E)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylpenta-2,4-dienoxy]-dimethylsilane
CID 10969423
(2S)-2-(methoxymethyl)-1-(3-methylbuta-1,3-dien-2-yl)pyrrolidine
CID 11745254
(2S)-1-[(3E)-5-(methoxymethoxy)-3-methylpenta-1,3-dien-2-yl]-2-(methoxymethyl)pyrrolidine
CID 15305335
(1Z,3Z)-3-methyl-5-[(1-methylpyrrolidin-2-yl)methoxy]penta-1,3-dien-1-amine
CID 89355235
2-(methoxymethyl)-1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]pyrrolidine
CID 153334066
(2E)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylpenta-2,4-dien-1-ol
CID 10921786
carbon monoxide;[(E)-3-(cyclohexen-1-yl)-1-ethoxy-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-enylidene]tungsten
CID 11376891
[(E)-3-(cyclohexen-1-yl)-1-ethoxy-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-enylidene]tungsten
CID 11376892
(2S)-2-(methoxymethyl)-1-[(3Z)-5-methoxy-3-methylpenta-1,3-dien-2-yl]pyrrolidine
CID 101709446

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methoxymethyl)-1-[(3E)-5-methoxy-3-methylpenta-1,3-dien-2-yl]pyrrolidine?
The IUPAC name of (2S)-2-(methoxymethyl)-1-[(3E)-5-methoxy-3-methylpenta-1,3-dien-2-yl]pyrrolidine (CID 10911229) is (2S)-2-(methoxymethyl)-1-[(3E)-5-methoxy-3-methylpenta-1,3-dien-2-yl]pyrrolidine.
What is the SMILES notation for (2S)-2-(methoxymethyl)-1-[(3E)-5-methoxy-3-methylpenta-1,3-dien-2-yl]pyrrolidine?
The canonical SMILES for (2S)-2-(methoxymethyl)-1-[(3E)-5-methoxy-3-methylpenta-1,3-dien-2-yl]pyrrolidine is C=C(/C(C)=C/COC)N1CCC[C@H]1COC.
What is the InChIKey of (2S)-2-(methoxymethyl)-1-[(3E)-5-methoxy-3-methylpenta-1,3-dien-2-yl]pyrrolidine?
The InChIKey is PNPNSESLSBYTGU-HJTPGIPUSA-N. The full InChI is InChI=1S/C13H23NO2/c1-11(7-9-15-3)12(2)14-8-5-6-13(14)10-16-4/h7,13H,2,5-6,8-10H2,1,3-4H3/b11-7+/t13-/m0/s1.
What are the key properties of (2S)-2-(methoxymethyl)-1-[(3E)-5-methoxy-3-methylpenta-1,3-dien-2-yl]pyrrolidine?
(2S)-2-(methoxymethyl)-1-[(3E)-5-methoxy-3-methylpenta-1,3-dien-2-yl]pyrrolidine has a molecular weight of 225.33 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methoxymethyl)-1-[(3E)-5-methoxy-3-methylpenta-1,3-dien-2-yl]pyrrolidine is sourced from PubChem (CID 10911229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).