1-[(E)-2-methylbut-2-enoxy]-3-pyrrolidin-1-ylpropan-2-ol

C12H23NO2 — CID 88616223

IUPAC1-[(E)-2-methylbut-2-enoxy]-3-pyrrolidin-1-ylpropan-2-ol
SMILESC/C=C(\C)COCC(O)CN1CCCC1
InChIInChI=1S/C12H23NO2/c1-3-11(2)9-15-10-12(14)8-13-6-4-5-7-13/h3,12,14H,4-10H2,1-2H3/b11-3+
InChIKeyWGQWIVOJQBGUNG-QDEBKDIKSA-N
MW213.32 g/mol
LogP1.43
Rot. Bonds6

About 1-[(E)-2-methylbut-2-enoxy]-3-pyrrolidin-1-ylpropan-2-ol

1-[(E)-2-methylbut-2-enoxy]-3-pyrrolidin-1-ylpropan-2-ol (PubChem CID 88616223) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 1-[(E)-2-methylbut-2-enoxy]-3-pyrrolidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-[(E)-2-methylbut-2-enoxy]-3-pyrrolidin-1-ylpropan-2-ol
PubChem CID88616223
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name1-[(E)-2-methylbut-2-enoxy]-3-pyrrolidin-1-ylpropan-2-ol
SMILESC/C=C(\C)COCC(O)CN1CCCC1
InChIInChI=1S/C12H23NO2/c1-3-11(2)9-15-10-12(14)8-13-6-4-5-7-13/h3,12,14H,4-10H2,1-2H3/b11-3+
InChIKeyWGQWIVOJQBGUNG-QDEBKDIKSA-N
XLogP1.43
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-hydroxy-3-prop-2-enoxypropyl)-1,4-diazepan-1-yl]-3-prop-2-enoxypropan-2-ol
CID 86764691
1,3-dipyrrolidin-1-ylpropan-2-ol
CID 57126359
(2S)-1-piperidin-1-yl-3-[2-(2-piperidin-1-ylethoxy)ethoxy]propan-2-ol
CID 40530981
(2S)-1-phenylmethoxy-3-pyrrolidin-1-ylpropan-2-ol
CID 740501
1-octoxy-3-piperidin-1-ylpropan-2-ol
CID 566865
(2R)-1-(2,2-diphenylethoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 51975293
(2S)-1-[(2S)-2-phenylpropoxy]-3-piperidin-1-ylpropan-2-ol
CID 7388824
1-phenylmethoxy-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 53346846
1-(2,2-diphenylethoxy)-3-piperidin-1-ylpropan-2-ol
CID 43865699
1-phenylmethoxy-3-piperidin-1-ylpropan-2-ol
CID 2769742
1-(2-phenylpropoxy)-3-piperidin-1-ylpropan-2-ol;hydrochloride
CID 2988766
1-phenylmethoxy-3-piperidin-1-ylpropan-2-ol chloride
CID 21236635

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-methylbut-2-enoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The IUPAC name of 1-[(E)-2-methylbut-2-enoxy]-3-pyrrolidin-1-ylpropan-2-ol (CID 88616223) is 1-[(E)-2-methylbut-2-enoxy]-3-pyrrolidin-1-ylpropan-2-ol.
What is the SMILES notation for 1-[(E)-2-methylbut-2-enoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The canonical SMILES for 1-[(E)-2-methylbut-2-enoxy]-3-pyrrolidin-1-ylpropan-2-ol is C/C=C(\C)COCC(O)CN1CCCC1.
What is the InChIKey of 1-[(E)-2-methylbut-2-enoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The InChIKey is WGQWIVOJQBGUNG-QDEBKDIKSA-N. The full InChI is InChI=1S/C12H23NO2/c1-3-11(2)9-15-10-12(14)8-13-6-4-5-7-13/h3,12,14H,4-10H2,1-2H3/b11-3+.
What are the key properties of 1-[(E)-2-methylbut-2-enoxy]-3-pyrrolidin-1-ylpropan-2-ol?
1-[(E)-2-methylbut-2-enoxy]-3-pyrrolidin-1-ylpropan-2-ol has a molecular weight of 213.32 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-methylbut-2-enoxy]-3-pyrrolidin-1-ylpropan-2-ol is sourced from PubChem (CID 88616223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).