3-methylsulfonyl-N-prop-2-enylpyrrolidine-1-carboxamide

C9H16N2O3S — CID 90584740

IUPAC3-methylsulfonyl-N-prop-2-enylpyrrolidine-1-carboxamide
SMILESC=CCNC(=O)N1CCC(S(C)(=O)=O)C1
InChIInChI=1S/C9H16N2O3S/c1-3-5-10-9(12)11-6-4-8(7-11)15(2,13)14/h3,8H,1,4-7H2,2H3,(H,10,12)
InChIKeyVSSICKXHWZQCLF-UHFFFAOYSA-N
MW232.30 g/mol
LogP0.00
Rot. Bonds3

About 3-methylsulfonyl-N-prop-2-enylpyrrolidine-1-carboxamide

3-methylsulfonyl-N-prop-2-enylpyrrolidine-1-carboxamide (PubChem CID 90584740) has the molecular formula C9H16N2O3S and a molecular weight of 232.30 g/mol. Its IUPAC name is 3-methylsulfonyl-N-prop-2-enylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-methylsulfonyl-N-prop-2-enylpyrrolidine-1-carboxamide
PubChem CID90584740
Molecular FormulaC9H16N2O3S
Molecular Weight232.30 g/mol
Exact Mass232.09
IUPAC Name3-methylsulfonyl-N-prop-2-enylpyrrolidine-1-carboxamide
SMILESC=CCNC(=O)N1CCC(S(C)(=O)=O)C1
InChIInChI=1S/C9H16N2O3S/c1-3-5-10-9(12)11-6-4-8(7-11)15(2,13)14/h3,8H,1,4-7H2,2H3,(H,10,12)
InChIKeyVSSICKXHWZQCLF-UHFFFAOYSA-N
XLogP0.00
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 50.00
H-Bond Donors ≤ 51
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 3-methylsulfonyl-N-prop-2-enylpyrrolidine-1-carboxamide?
The IUPAC name of 3-methylsulfonyl-N-prop-2-enylpyrrolidine-1-carboxamide (CID 90584740) is 3-methylsulfonyl-N-prop-2-enylpyrrolidine-1-carboxamide.
What is the SMILES notation for 3-methylsulfonyl-N-prop-2-enylpyrrolidine-1-carboxamide?
The canonical SMILES for 3-methylsulfonyl-N-prop-2-enylpyrrolidine-1-carboxamide is C=CCNC(=O)N1CCC(S(C)(=O)=O)C1.
What is the InChIKey of 3-methylsulfonyl-N-prop-2-enylpyrrolidine-1-carboxamide?
The InChIKey is VSSICKXHWZQCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3S/c1-3-5-10-9(12)11-6-4-8(7-11)15(2,13)14/h3,8H,1,4-7H2,2H3,(H,10,12).
What are the key properties of 3-methylsulfonyl-N-prop-2-enylpyrrolidine-1-carboxamide?
3-methylsulfonyl-N-prop-2-enylpyrrolidine-1-carboxamide has a molecular weight of 232.30 g/mol, XLogP of 0.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-prop-2-enylpyrrolidine-1-carboxamide is sourced from PubChem (CID 90584740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).