5-[2-[methyl(pent-4-enyl)carbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid

C16H22N2O6S — CID 119185970

IUPAC5-[2-[methyl(pent-4-enyl)carbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
SMILESC=CCCCN(C)C(=O)C1CCCN1S(=O)(=O)c1ccc(C(=O)O)o1
InChIInChI=1S/C16H22N2O6S/c1-3-4-5-10-17(2)15(19)12-7-6-11-18(12)25(22,23)14-9-8-13(24-14)16(20)21/h3,8-9,12H,1,4-7,10-11H2,2H3,(H,20,21)
InChIKeyRFIOWHZRZKXABA-UHFFFAOYSA-N
MW370.43 g/mol
LogP1.56
Rot. Bonds8

About 5-[2-[methyl(pent-4-enyl)carbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid

5-[2-[methyl(pent-4-enyl)carbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid (PubChem CID 119185970) has the molecular formula C16H22N2O6S and a molecular weight of 370.43 g/mol. Its IUPAC name is 5-[2-[methyl(pent-4-enyl)carbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[methyl(pent-4-enyl)carbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
PubChem CID119185970
Molecular FormulaC16H22N2O6S
Molecular Weight370.43 g/mol
Exact Mass370.12
IUPAC Name5-[2-[methyl(pent-4-enyl)carbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
SMILESC=CCCCN(C)C(=O)C1CCCN1S(=O)(=O)c1ccc(C(=O)O)o1
InChIInChI=1S/C16H22N2O6S/c1-3-4-5-10-17(2)15(19)12-7-6-11-18(12)25(22,23)14-9-8-13(24-14)16(20)21/h3,8-9,12H,1,4-7,10-11H2,2H3,(H,20,21)
InChIKeyRFIOWHZRZKXABA-UHFFFAOYSA-N
XLogP1.56
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(4-ethenylpiperidine-1-carbonyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
CID 120550136
5-[2-(2-but-3-enoxyethylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
CID 120695944
5-(2-methylpyrrolidin-1-yl)sulfonylfuran-2-carboxylic acid
CID 54882569
5-[2-(3-methylpyrrolidine-1-carbonyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
CID 119184800
3-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid
CID 119232881
5-[2-(cyclohex-3-en-1-ylmethylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
CID 119182153
5-[2-(spiro[2.5]octan-2-ylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
CID 120692317
N-(3-hydroxypropyl)-N-methyl-1-methylsulfonylpyrrolidine-2-carboxamide
CID 114230556
4-[[methyl-[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid
CID 125148660
5-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
CID 60951906
5-[2-[1-(1-methylpyrazol-4-yl)ethylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
CID 120550060
5-[(3R)-3-methylmorpholin-4-yl]sulfonylfuran-2-carboxylic acid
CID 106773973

Frequently Asked Questions

What is the IUPAC name of 5-[2-[methyl(pent-4-enyl)carbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid?
The IUPAC name of 5-[2-[methyl(pent-4-enyl)carbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid (CID 119185970) is 5-[2-[methyl(pent-4-enyl)carbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[2-[methyl(pent-4-enyl)carbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid?
The canonical SMILES for 5-[2-[methyl(pent-4-enyl)carbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid is C=CCCCN(C)C(=O)C1CCCN1S(=O)(=O)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-[2-[methyl(pent-4-enyl)carbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid?
The InChIKey is RFIOWHZRZKXABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6S/c1-3-4-5-10-17(2)15(19)12-7-6-11-18(12)25(22,23)14-9-8-13(24-14)16(20)21/h3,8-9,12H,1,4-7,10-11H2,2H3,(H,20,21).
What are the key properties of 5-[2-[methyl(pent-4-enyl)carbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid?
5-[2-[methyl(pent-4-enyl)carbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid has a molecular weight of 370.43 g/mol, XLogP of 1.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[methyl(pent-4-enyl)carbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid is sourced from PubChem (CID 119185970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).