1-butan-2-yl-3-methylpyrrolidine-3,4-diol

C9H19NO2 — CID 167257793

IUPAC1-butan-2-yl-3-methylpyrrolidine-3,4-diol
SMILESCCC(C)N1CC(O)C(C)(O)C1
InChIInChI=1S/C9H19NO2/c1-4-7(2)10-5-8(11)9(3,12)6-10/h7-8,11-12H,4-6H2,1-3H3
InChIKeySJKJWGLUNZRZML-UHFFFAOYSA-N
MW173.26 g/mol
LogP0.21
Rot. Bonds2

About 1-butan-2-yl-3-methylpyrrolidine-3,4-diol

1-butan-2-yl-3-methylpyrrolidine-3,4-diol (PubChem CID 167257793) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is 1-butan-2-yl-3-methylpyrrolidine-3,4-diol.

Molecular Properties

Compound Name1-butan-2-yl-3-methylpyrrolidine-3,4-diol
PubChem CID167257793
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Name1-butan-2-yl-3-methylpyrrolidine-3,4-diol
SMILESCCC(C)N1CC(O)C(C)(O)C1
InChIInChI=1S/C9H19NO2/c1-4-7(2)10-5-8(11)9(3,12)6-10/h7-8,11-12H,4-6H2,1-3H3
InChIKeySJKJWGLUNZRZML-UHFFFAOYSA-N
XLogP0.21
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-methylpyrrolidine-3,4-diol?
The IUPAC name of 1-butan-2-yl-3-methylpyrrolidine-3,4-diol (CID 167257793) is 1-butan-2-yl-3-methylpyrrolidine-3,4-diol.
What is the SMILES notation for 1-butan-2-yl-3-methylpyrrolidine-3,4-diol?
The canonical SMILES for 1-butan-2-yl-3-methylpyrrolidine-3,4-diol is CCC(C)N1CC(O)C(C)(O)C1.
What is the InChIKey of 1-butan-2-yl-3-methylpyrrolidine-3,4-diol?
The InChIKey is SJKJWGLUNZRZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2/c1-4-7(2)10-5-8(11)9(3,12)6-10/h7-8,11-12H,4-6H2,1-3H3.
What are the key properties of 1-butan-2-yl-3-methylpyrrolidine-3,4-diol?
1-butan-2-yl-3-methylpyrrolidine-3,4-diol has a molecular weight of 173.26 g/mol, XLogP of 0.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-methylpyrrolidine-3,4-diol is sourced from PubChem (CID 167257793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).