3-methyl-1-[(2S)-pyrrolidin-2-yl]but-3-en-1-ol

C9H17NO — CID 164654181

IUPAC3-methyl-1-[(2S)-pyrrolidin-2-yl]but-3-en-1-ol
SMILESC=C(C)CC(O)[C@@H]1CCCN1
InChIInChI=1S/C9H17NO/c1-7(2)6-9(11)8-4-3-5-10-8/h8-11H,1,3-6H2,2H3/t8-,9?/m0/s1
InChIKeyXYTGAFOOFQNWIG-IENPIDJESA-N
MW155.24 g/mol
LogP1.07
Rot. Bonds3

About 3-methyl-1-[(2S)-pyrrolidin-2-yl]but-3-en-1-ol

3-methyl-1-[(2S)-pyrrolidin-2-yl]but-3-en-1-ol (PubChem CID 164654181) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 3-methyl-1-[(2S)-pyrrolidin-2-yl]but-3-en-1-ol.

Molecular Properties

Compound Name3-methyl-1-[(2S)-pyrrolidin-2-yl]but-3-en-1-ol
PubChem CID164654181
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name3-methyl-1-[(2S)-pyrrolidin-2-yl]but-3-en-1-ol
SMILESC=C(C)CC(O)[C@@H]1CCCN1
InChIInChI=1S/C9H17NO/c1-7(2)6-9(11)8-4-3-5-10-8/h8-11H,1,3-6H2,2H3/t8-,9?/m0/s1
InChIKeyXYTGAFOOFQNWIG-IENPIDJESA-N
XLogP1.07
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[(2S,5R)-5-(hydroxymethyl)pyrrolidin-2-yl]pent-4-en-1-ol
CID 134855574
1-Pyrrolidin-2-yl-2-(trifluoromethyl)prop-2-en-1-ol
CID 130564671
1-[(2s)-Pyrrolidin-2-yl]-2-(trifluoromethyl)prop-2-en-1-ol
CID 164654131
1-[(2r)-Pyrrolidin-2-yl]-2-(trifluoromethyl)prop-2-en-1-ol
CID 164662036
Iruleixilfztee-jgvffnpusa-
CID 11355528
4-(3-Methylidenepyrrolidin-2-yl)butan-2-ol
CID 91535218
4-Methyl-2-prop-1-en-2-ylpyrrolidin-3-ol
CID 118580201
2-Methyl-1-pyrrolidin-2-ylbut-3-en-1-ol
CID 123387367
1-[(2S)-4-ethenylpyrrolidin-2-yl]propan-1-ol
CID 144046776
(1R,3Z)-4,6-dimethyl-2-methylidene-1-[(2S)-pyrrolidin-2-yl]hepta-3,5-dien-1-ol
CID 155010717
(1R)-1-[(2S)-4-methylidenepyrrolidin-2-yl]ethanol
CID 167304058
5-Prop-1-en-2-ylpyrrolidin-3-ol
CID 167514939

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(2S)-pyrrolidin-2-yl]but-3-en-1-ol?
The IUPAC name of 3-methyl-1-[(2S)-pyrrolidin-2-yl]but-3-en-1-ol (CID 164654181) is 3-methyl-1-[(2S)-pyrrolidin-2-yl]but-3-en-1-ol.
What is the SMILES notation for 3-methyl-1-[(2S)-pyrrolidin-2-yl]but-3-en-1-ol?
The canonical SMILES for 3-methyl-1-[(2S)-pyrrolidin-2-yl]but-3-en-1-ol is C=C(C)CC(O)[C@@H]1CCCN1.
What is the InChIKey of 3-methyl-1-[(2S)-pyrrolidin-2-yl]but-3-en-1-ol?
The InChIKey is XYTGAFOOFQNWIG-IENPIDJESA-N. The full InChI is InChI=1S/C9H17NO/c1-7(2)6-9(11)8-4-3-5-10-8/h8-11H,1,3-6H2,2H3/t8-,9?/m0/s1.
What are the key properties of 3-methyl-1-[(2S)-pyrrolidin-2-yl]but-3-en-1-ol?
3-methyl-1-[(2S)-pyrrolidin-2-yl]but-3-en-1-ol has a molecular weight of 155.24 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(2S)-pyrrolidin-2-yl]but-3-en-1-ol is sourced from PubChem (CID 164654181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).