1-but-3-en-2-yl-4-(hydroxymethyl)pyrrolidin-3-ol

C9H17NO2 — CID 130632379

IUPAC1-but-3-en-2-yl-4-(hydroxymethyl)pyrrolidin-3-ol
SMILESC=CC(C)N1CC(O)C(CO)C1
InChIInChI=1S/C9H17NO2/c1-3-7(2)10-4-8(6-11)9(12)5-10/h3,7-9,11-12H,1,4-6H2,2H3
InChIKeyOYUCFZTYZJOBEL-UHFFFAOYSA-N
MW171.24 g/mol
LogP-0.15
Rot. Bonds3

About 1-but-3-en-2-yl-4-(hydroxymethyl)pyrrolidin-3-ol

1-but-3-en-2-yl-4-(hydroxymethyl)pyrrolidin-3-ol (PubChem CID 130632379) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 1-but-3-en-2-yl-4-(hydroxymethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name1-but-3-en-2-yl-4-(hydroxymethyl)pyrrolidin-3-ol
PubChem CID130632379
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name1-but-3-en-2-yl-4-(hydroxymethyl)pyrrolidin-3-ol
SMILESC=CC(C)N1CC(O)C(CO)C1
InChIInChI=1S/C9H17NO2/c1-3-7(2)10-4-8(6-11)9(12)5-10/h3,7-9,11-12H,1,4-6H2,2H3
InChIKeyOYUCFZTYZJOBEL-UHFFFAOYSA-N
XLogP-0.15
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-1-but-3-en-2-ylpyrrolidine-3,4-diol
CID 79419761
(3S,4S)-4-(hydroxymethyl)-1-propan-2-ylpiperidin-3-ol
CID 166157415
(3S,4R)-4-(2-methylpropyl)-1-propan-2-ylpyrrolidin-3-ol
CID 158126108
2-(1-but-3-en-2-ylazetidin-3-yl)acetic acid
CID 64618131
2-but-3-en-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 130641061
4-(2-aminoethyl)-1-propan-2-ylpyrrolidin-3-ol
CID 130204198
(1-but-3-en-2-yl-4-methylpiperidin-4-yl)methanol
CID 127000307
1-but-3-en-2-yl-3-ethylpyrrolidine
CID 130978482
1-(1-but-3-en-2-ylpyrrolidin-3-yl)ethanol
CID 112628254
4-(hydroxymethyl)-1-(2-methylpropyl)piperidin-3-ol
CID 130703735
4-(hydroxymethyl)-1-prop-2-enylpiperidin-3-ol
CID 131131773
3-(3-ethyl-4-hydroxypyrrolidin-1-yl)butan-2-one
CID 130826237

Frequently Asked Questions

What is the IUPAC name of 1-but-3-en-2-yl-4-(hydroxymethyl)pyrrolidin-3-ol?
The IUPAC name of 1-but-3-en-2-yl-4-(hydroxymethyl)pyrrolidin-3-ol (CID 130632379) is 1-but-3-en-2-yl-4-(hydroxymethyl)pyrrolidin-3-ol.
What is the SMILES notation for 1-but-3-en-2-yl-4-(hydroxymethyl)pyrrolidin-3-ol?
The canonical SMILES for 1-but-3-en-2-yl-4-(hydroxymethyl)pyrrolidin-3-ol is C=CC(C)N1CC(O)C(CO)C1.
What is the InChIKey of 1-but-3-en-2-yl-4-(hydroxymethyl)pyrrolidin-3-ol?
The InChIKey is OYUCFZTYZJOBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-3-7(2)10-4-8(6-11)9(12)5-10/h3,7-9,11-12H,1,4-6H2,2H3.
What are the key properties of 1-but-3-en-2-yl-4-(hydroxymethyl)pyrrolidin-3-ol?
1-but-3-en-2-yl-4-(hydroxymethyl)pyrrolidin-3-ol has a molecular weight of 171.24 g/mol, XLogP of -0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-en-2-yl-4-(hydroxymethyl)pyrrolidin-3-ol is sourced from PubChem (CID 130632379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).