(3R,4S)-1-(3-methylbut-2-enyl)pyrrolidine-3,4-diol

C9H17NO2 — CID 79410623

IUPAC(3R,4S)-1-(3-methylbut-2-enyl)pyrrolidine-3,4-diol
SMILESCC(C)=CCN1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C9H17NO2/c1-7(2)3-4-10-5-8(11)9(12)6-10/h3,8-9,11-12H,4-6H2,1-2H3/t8-,9+
InChIKeyUMRBXSCRDCWKTH-DTORHVGOSA-N
MW171.24 g/mol
LogP-0.01
Rot. Bonds2

About (3R,4S)-1-(3-methylbut-2-enyl)pyrrolidine-3,4-diol

(3R,4S)-1-(3-methylbut-2-enyl)pyrrolidine-3,4-diol (PubChem CID 79410623) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is (3R,4S)-1-(3-methylbut-2-enyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(3R,4S)-1-(3-methylbut-2-enyl)pyrrolidine-3,4-diol
PubChem CID79410623
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name(3R,4S)-1-(3-methylbut-2-enyl)pyrrolidine-3,4-diol
SMILESCC(C)=CCN1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C9H17NO2/c1-7(2)3-4-10-5-8(11)9(12)6-10/h3,8-9,11-12H,4-6H2,1-2H3/t8-,9+
InChIKeyUMRBXSCRDCWKTH-DTORHVGOSA-N
XLogP-0.01
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (3R,4S)-1-(3-methylbut-2-enyl)pyrrolidine-3,4-diol?
The IUPAC name of (3R,4S)-1-(3-methylbut-2-enyl)pyrrolidine-3,4-diol (CID 79410623) is (3R,4S)-1-(3-methylbut-2-enyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (3R,4S)-1-(3-methylbut-2-enyl)pyrrolidine-3,4-diol?
The canonical SMILES for (3R,4S)-1-(3-methylbut-2-enyl)pyrrolidine-3,4-diol is CC(C)=CCN1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of (3R,4S)-1-(3-methylbut-2-enyl)pyrrolidine-3,4-diol?
The InChIKey is UMRBXSCRDCWKTH-DTORHVGOSA-N. The full InChI is InChI=1S/C9H17NO2/c1-7(2)3-4-10-5-8(11)9(12)6-10/h3,8-9,11-12H,4-6H2,1-2H3/t8-,9+.
What are the key properties of (3R,4S)-1-(3-methylbut-2-enyl)pyrrolidine-3,4-diol?
(3R,4S)-1-(3-methylbut-2-enyl)pyrrolidine-3,4-diol has a molecular weight of 171.24 g/mol, XLogP of -0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(3-methylbut-2-enyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 79410623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).