1-(1-methylpyrrolidin-3-yl)but-3-en-2-ol

C9H17NO — CID 13418725

IUPAC1-(1-methylpyrrolidin-3-yl)but-3-en-2-ol
SMILESC=CC(O)CC1CCN(C)C1
InChIInChI=1S/C9H17NO/c1-3-9(11)6-8-4-5-10(2)7-8/h3,8-9,11H,1,4-7H2,2H3
InChIKeyDSHMPTHWRKYOKP-UHFFFAOYSA-N
MW155.24 g/mol
LogP0.88
Rot. Bonds3

About 1-(1-methylpyrrolidin-3-yl)but-3-en-2-ol

1-(1-methylpyrrolidin-3-yl)but-3-en-2-ol (PubChem CID 13418725) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 1-(1-methylpyrrolidin-3-yl)but-3-en-2-ol.

Molecular Properties

Compound Name1-(1-methylpyrrolidin-3-yl)but-3-en-2-ol
PubChem CID13418725
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name1-(1-methylpyrrolidin-3-yl)but-3-en-2-ol
SMILESC=CC(O)CC1CCN(C)C1
InChIInChI=1S/C9H17NO/c1-3-9(11)6-8-4-5-10(2)7-8/h3,8-9,11H,1,4-7H2,2H3
InChIKeyDSHMPTHWRKYOKP-UHFFFAOYSA-N
XLogP0.88
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrrolidin-3-yl)but-3-en-2-ol?
The IUPAC name of 1-(1-methylpyrrolidin-3-yl)but-3-en-2-ol (CID 13418725) is 1-(1-methylpyrrolidin-3-yl)but-3-en-2-ol.
What is the SMILES notation for 1-(1-methylpyrrolidin-3-yl)but-3-en-2-ol?
The canonical SMILES for 1-(1-methylpyrrolidin-3-yl)but-3-en-2-ol is C=CC(O)CC1CCN(C)C1.
What is the InChIKey of 1-(1-methylpyrrolidin-3-yl)but-3-en-2-ol?
The InChIKey is DSHMPTHWRKYOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-3-9(11)6-8-4-5-10(2)7-8/h3,8-9,11H,1,4-7H2,2H3.
What are the key properties of 1-(1-methylpyrrolidin-3-yl)but-3-en-2-ol?
1-(1-methylpyrrolidin-3-yl)but-3-en-2-ol has a molecular weight of 155.24 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrrolidin-3-yl)but-3-en-2-ol is sourced from PubChem (CID 13418725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).