1-methyl-3-prop-1-ynylpyrrolidine-2,3-diol

C8H13NO2 — CID 123688090

IUPAC1-methyl-3-prop-1-ynylpyrrolidine-2,3-diol
SMILESCC#CC1(O)CCN(C)C1O
InChIInChI=1S/C8H13NO2/c1-3-4-8(11)5-6-9(2)7(8)10/h7,10-11H,5-6H2,1-2H3
InChIKeyMCJFNTOWWHJDEI-UHFFFAOYSA-N
MW155.20 g/mol
LogP-0.61
Rot. Bonds

About 1-methyl-3-prop-1-ynylpyrrolidine-2,3-diol

1-methyl-3-prop-1-ynylpyrrolidine-2,3-diol (PubChem CID 123688090) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 1-methyl-3-prop-1-ynylpyrrolidine-2,3-diol.

Molecular Properties

Compound Name1-methyl-3-prop-1-ynylpyrrolidine-2,3-diol
PubChem CID123688090
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name1-methyl-3-prop-1-ynylpyrrolidine-2,3-diol
SMILESCC#CC1(O)CCN(C)C1O
InChIInChI=1S/C8H13NO2/c1-3-4-8(11)5-6-9(2)7(8)10/h7,10-11H,5-6H2,1-2H3
InChIKeyMCJFNTOWWHJDEI-UHFFFAOYSA-N
XLogP-0.61
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-prop-1-ynylpyrrolidine-2,3-diol?
The IUPAC name of 1-methyl-3-prop-1-ynylpyrrolidine-2,3-diol (CID 123688090) is 1-methyl-3-prop-1-ynylpyrrolidine-2,3-diol.
What is the SMILES notation for 1-methyl-3-prop-1-ynylpyrrolidine-2,3-diol?
The canonical SMILES for 1-methyl-3-prop-1-ynylpyrrolidine-2,3-diol is CC#CC1(O)CCN(C)C1O.
What is the InChIKey of 1-methyl-3-prop-1-ynylpyrrolidine-2,3-diol?
The InChIKey is MCJFNTOWWHJDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-3-4-8(11)5-6-9(2)7(8)10/h7,10-11H,5-6H2,1-2H3.
What are the key properties of 1-methyl-3-prop-1-ynylpyrrolidine-2,3-diol?
1-methyl-3-prop-1-ynylpyrrolidine-2,3-diol has a molecular weight of 155.20 g/mol, XLogP of -0.61, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-prop-1-ynylpyrrolidine-2,3-diol is sourced from PubChem (CID 123688090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).