1-(4-methylsulfonylpiperazine-1-carbonyl)cyclopropane-1-carboxylic acid

C10H16N2O5S — CID 55135259

IUPAC1-(4-methylsulfonylpiperazine-1-carbonyl)cyclopropane-1-carboxylic acid
SMILESCS(=O)(=O)N1CCN(C(=O)C2(C(=O)O)CC2)CC1
InChIInChI=1S/C10H16N2O5S/c1-18(16,17)12-6-4-11(5-7-12)8(13)10(2-3-10)9(14)15/h2-7H2,1H3,(H,14,15)
InChIKeyBNOIGWPBCNUTIG-UHFFFAOYSA-N
MW276.31 g/mol
LogP-1.04
Rot. Bonds3

About 1-(4-methylsulfonylpiperazine-1-carbonyl)cyclopropane-1-carboxylic acid

1-(4-methylsulfonylpiperazine-1-carbonyl)cyclopropane-1-carboxylic acid (PubChem CID 55135259) has the molecular formula C10H16N2O5S and a molecular weight of 276.31 g/mol. Its IUPAC name is 1-(4-methylsulfonylpiperazine-1-carbonyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylsulfonylpiperazine-1-carbonyl)cyclopropane-1-carboxylic acid
PubChem CID55135259
Molecular FormulaC10H16N2O5S
Molecular Weight276.31 g/mol
Exact Mass276.08
IUPAC Name1-(4-methylsulfonylpiperazine-1-carbonyl)cyclopropane-1-carboxylic acid
SMILESCS(=O)(=O)N1CCN(C(=O)C2(C(=O)O)CC2)CC1
InChIInChI=1S/C10H16N2O5S/c1-18(16,17)12-6-4-11(5-7-12)8(13)10(2-3-10)9(14)15/h2-7H2,1H3,(H,14,15)
InChIKeyBNOIGWPBCNUTIG-UHFFFAOYSA-N
XLogP-1.04
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylpiperazine-1-carbonyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(4-methylsulfonylpiperazine-1-carbonyl)cyclopropane-1-carboxylic acid (CID 55135259) is 1-(4-methylsulfonylpiperazine-1-carbonyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(4-methylsulfonylpiperazine-1-carbonyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(4-methylsulfonylpiperazine-1-carbonyl)cyclopropane-1-carboxylic acid is CS(=O)(=O)N1CCN(C(=O)C2(C(=O)O)CC2)CC1.
What is the InChIKey of 1-(4-methylsulfonylpiperazine-1-carbonyl)cyclopropane-1-carboxylic acid?
The InChIKey is BNOIGWPBCNUTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O5S/c1-18(16,17)12-6-4-11(5-7-12)8(13)10(2-3-10)9(14)15/h2-7H2,1H3,(H,14,15).
What are the key properties of 1-(4-methylsulfonylpiperazine-1-carbonyl)cyclopropane-1-carboxylic acid?
1-(4-methylsulfonylpiperazine-1-carbonyl)cyclopropane-1-carboxylic acid has a molecular weight of 276.31 g/mol, XLogP of -1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylpiperazine-1-carbonyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 55135259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).