(4S)-4-(methoxymethyl)-1-methyl-2-[(E)-3-methylbut-1-enyl]pyrrolidine

C12H23NO — CID 164922622

IUPAC(4S)-4-(methoxymethyl)-1-methyl-2-[(E)-3-methylbut-1-enyl]pyrrolidine
SMILESCOC[C@H]1CC(/C=C/C(C)C)N(C)C1
InChIInChI=1S/C12H23NO/c1-10(2)5-6-12-7-11(9-14-4)8-13(12)3/h5-6,10-12H,7-9H2,1-4H3/b6-5+/t11-,12?/m0/s1
InChIKeyYLIIEODIZHCTSM-VSDTWRRPSA-N
MW197.32 g/mol
LogP2.17
Rot. Bonds4

About (4S)-4-(methoxymethyl)-1-methyl-2-[(E)-3-methylbut-1-enyl]pyrrolidine

(4S)-4-(methoxymethyl)-1-methyl-2-[(E)-3-methylbut-1-enyl]pyrrolidine (PubChem CID 164922622) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is (4S)-4-(methoxymethyl)-1-methyl-2-[(E)-3-methylbut-1-enyl]pyrrolidine.

Molecular Properties

Compound Name(4S)-4-(methoxymethyl)-1-methyl-2-[(E)-3-methylbut-1-enyl]pyrrolidine
PubChem CID164922622
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name(4S)-4-(methoxymethyl)-1-methyl-2-[(E)-3-methylbut-1-enyl]pyrrolidine
SMILESCOC[C@H]1CC(/C=C/C(C)C)N(C)C1
InChIInChI=1S/C12H23NO/c1-10(2)5-6-12-7-11(9-14-4)8-13(12)3/h5-6,10-12H,7-9H2,1-4H3/b6-5+/t11-,12?/m0/s1
InChIKeyYLIIEODIZHCTSM-VSDTWRRPSA-N
XLogP2.17
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;[1-[(Z,2E)-2-ethylidenepent-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite
CID 144921354
[1-(Cyclohexa-1,5-dien-1-ylmethyl)-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite
CID 145005620
[1-[(Z,2E)-2-ethylidenehex-3-enyl]-5-methylpyrrolidin-3-yl]methoxy thiohypoiodite
CID 145005751
(2S)-2-[(2R)-1-methoxypropan-2-yl]-1-methyl-3,6-dihydro-2H-pyridine
CID 155217640
(2R,4S)-4-(4,5-dihydrooxepin-2-yl)-2-methyl-1-propan-2-ylpyrrolidine
CID 163750176
2-[(E)-3,3-dimethylbut-1-enyl]-4-(methoxymethyl)-1-methylpyrrolidine
CID 164922042
(4S)-4-(methoxymethyl)-1-methyl-2-[(E)-prop-1-enyl]pyrrolidine
CID 164922043
2-[(E)-but-1-enyl]-4-(methoxymethyl)pyrrolidine
CID 164922064
4-(methoxymethyl)-1-methyl-2-[(E)-3-methylbut-1-enyl]pyrrolidine
CID 164922262
ethane;methoxymethane;1-methyl-2-[(E)-3-methylbut-1-enyl]pyrrolidine
CID 164922368
2-[(E)-3,3-dimethylbut-1-enyl]-1,4-dimethylpyrrolidine;methoxymethane
CID 164922707
CID 170958279
CID 170958279

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(methoxymethyl)-1-methyl-2-[(E)-3-methylbut-1-enyl]pyrrolidine?
The IUPAC name of (4S)-4-(methoxymethyl)-1-methyl-2-[(E)-3-methylbut-1-enyl]pyrrolidine (CID 164922622) is (4S)-4-(methoxymethyl)-1-methyl-2-[(E)-3-methylbut-1-enyl]pyrrolidine.
What is the SMILES notation for (4S)-4-(methoxymethyl)-1-methyl-2-[(E)-3-methylbut-1-enyl]pyrrolidine?
The canonical SMILES for (4S)-4-(methoxymethyl)-1-methyl-2-[(E)-3-methylbut-1-enyl]pyrrolidine is COC[C@H]1CC(/C=C/C(C)C)N(C)C1.
What is the InChIKey of (4S)-4-(methoxymethyl)-1-methyl-2-[(E)-3-methylbut-1-enyl]pyrrolidine?
The InChIKey is YLIIEODIZHCTSM-VSDTWRRPSA-N. The full InChI is InChI=1S/C12H23NO/c1-10(2)5-6-12-7-11(9-14-4)8-13(12)3/h5-6,10-12H,7-9H2,1-4H3/b6-5+/t11-,12?/m0/s1.
What are the key properties of (4S)-4-(methoxymethyl)-1-methyl-2-[(E)-3-methylbut-1-enyl]pyrrolidine?
(4S)-4-(methoxymethyl)-1-methyl-2-[(E)-3-methylbut-1-enyl]pyrrolidine has a molecular weight of 197.32 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(methoxymethyl)-1-methyl-2-[(E)-3-methylbut-1-enyl]pyrrolidine is sourced from PubChem (CID 164922622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).