5-[2-(spiro[2.5]octan-2-ylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid

C18H24N2O6S — CID 120692317

IUPAC5-[2-(spiro[2.5]octan-2-ylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCCC2C(=O)NC2CC23CCCCC3)o1
InChIInChI=1S/C18H24N2O6S/c21-16(19-14-11-18(14)8-2-1-3-9-18)12-5-4-10-20(12)27(24,25)15-7-6-13(26-15)17(22)23/h6-7,12,14H,1-5,8-11H2,(H,19,21)(H,22,23)
InChIKeyJETFFHJIRKELKC-UHFFFAOYSA-N
MW396.47 g/mol
LogP1.97
Rot. Bonds5

About 5-[2-(spiro[2.5]octan-2-ylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid

5-[2-(spiro[2.5]octan-2-ylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid (PubChem CID 120692317) has the molecular formula C18H24N2O6S and a molecular weight of 396.47 g/mol. Its IUPAC name is 5-[2-(spiro[2.5]octan-2-ylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(spiro[2.5]octan-2-ylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
PubChem CID120692317
Molecular FormulaC18H24N2O6S
Molecular Weight396.47 g/mol
Exact Mass396.14
IUPAC Name5-[2-(spiro[2.5]octan-2-ylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCCC2C(=O)NC2CC23CCCCC3)o1
InChIInChI=1S/C18H24N2O6S/c21-16(19-14-11-18(14)8-2-1-3-9-18)12-5-4-10-20(12)27(24,25)15-7-6-13(26-15)17(22)23/h6-7,12,14H,1-5,8-11H2,(H,19,21)(H,22,23)
InChIKeyJETFFHJIRKELKC-UHFFFAOYSA-N
XLogP1.97
TPSA116.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-methylpyrrolidin-1-yl)sulfonylfuran-2-carboxylic acid
CID 54882569
5-[2-(cyclohex-3-en-1-ylmethylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
CID 119182153
5-[2-(3-methylpyrrolidine-1-carbonyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
CID 119184800
5-[2-(2-but-3-enoxyethylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
CID 120695944
5-[2-[1-(1-methylpyrazol-4-yl)ethylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
CID 120550060
5-[2-(4-ethenylpiperidine-1-carbonyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
CID 120550136
ethyl 5-[2-(cyclopentylmethylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylate
CID 55653262
5-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
CID 60951906
5-[(3S)-3-hydroxypiperidin-1-yl]sulfonylfuran-2-carboxylic acid
CID 93086341
5-[2-[methyl(pent-4-enyl)carbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
CID 119185970
5-(3-methylpiperidin-1-yl)sulfonylfuran-2-carboxylic acid
CID 43149837
N-(5-benzyl-5-azaspiro[2.4]heptan-7-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 165340323

Frequently Asked Questions

What is the IUPAC name of 5-[2-(spiro[2.5]octan-2-ylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid?
The IUPAC name of 5-[2-(spiro[2.5]octan-2-ylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid (CID 120692317) is 5-[2-(spiro[2.5]octan-2-ylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[2-(spiro[2.5]octan-2-ylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid?
The canonical SMILES for 5-[2-(spiro[2.5]octan-2-ylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid is O=C(O)c1ccc(S(=O)(=O)N2CCCC2C(=O)NC2CC23CCCCC3)o1.
What is the InChIKey of 5-[2-(spiro[2.5]octan-2-ylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid?
The InChIKey is JETFFHJIRKELKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O6S/c21-16(19-14-11-18(14)8-2-1-3-9-18)12-5-4-10-20(12)27(24,25)15-7-6-13(26-15)17(22)23/h6-7,12,14H,1-5,8-11H2,(H,19,21)(H,22,23).
What are the key properties of 5-[2-(spiro[2.5]octan-2-ylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid?
5-[2-(spiro[2.5]octan-2-ylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid has a molecular weight of 396.47 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(spiro[2.5]octan-2-ylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid is sourced from PubChem (CID 120692317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).