1-(1-methylimidazol-4-yl)sulfonyl-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid

C14H22N4O4S — CID 134072254

IUPAC1-(1-methylimidazol-4-yl)sulfonyl-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid
SMILESCn1cnc(S(=O)(=O)N2CCC(N3CCCC3)CC2C(=O)O)c1
InChIInChI=1S/C14H22N4O4S/c1-16-9-13(15-10-16)23(21,22)18-7-4-11(8-12(18)14(19)20)17-5-2-3-6-17/h9-12H,2-8H2,1H3,(H,19,20)
InChIKeyJKAIOGAHWRADCP-UHFFFAOYSA-N
MW342.42 g/mol
LogP0.12
Rot. Bonds4

About 1-(1-methylimidazol-4-yl)sulfonyl-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid

1-(1-methylimidazol-4-yl)sulfonyl-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid (PubChem CID 134072254) has the molecular formula C14H22N4O4S and a molecular weight of 342.42 g/mol. Its IUPAC name is 1-(1-methylimidazol-4-yl)sulfonyl-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(1-methylimidazol-4-yl)sulfonyl-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid
PubChem CID134072254
Molecular FormulaC14H22N4O4S
Molecular Weight342.42 g/mol
Exact Mass342.14
IUPAC Name1-(1-methylimidazol-4-yl)sulfonyl-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid
SMILESCn1cnc(S(=O)(=O)N2CCC(N3CCCC3)CC2C(=O)O)c1
InChIInChI=1S/C14H22N4O4S/c1-16-9-13(15-10-16)23(21,22)18-7-4-11(8-12(18)14(19)20)17-5-2-3-6-17/h9-12H,2-8H2,1H3,(H,19,20)
InChIKeyJKAIOGAHWRADCP-UHFFFAOYSA-N
XLogP0.12
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylimidazol-4-yl)sulfonyl-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(1-methylimidazol-4-yl)sulfonyl-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid (CID 134072254) is 1-(1-methylimidazol-4-yl)sulfonyl-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(1-methylimidazol-4-yl)sulfonyl-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(1-methylimidazol-4-yl)sulfonyl-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid is Cn1cnc(S(=O)(=O)N2CCC(N3CCCC3)CC2C(=O)O)c1.
What is the InChIKey of 1-(1-methylimidazol-4-yl)sulfonyl-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid?
The InChIKey is JKAIOGAHWRADCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O4S/c1-16-9-13(15-10-16)23(21,22)18-7-4-11(8-12(18)14(19)20)17-5-2-3-6-17/h9-12H,2-8H2,1H3,(H,19,20).
What are the key properties of 1-(1-methylimidazol-4-yl)sulfonyl-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid?
1-(1-methylimidazol-4-yl)sulfonyl-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid has a molecular weight of 342.42 g/mol, XLogP of 0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylimidazol-4-yl)sulfonyl-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid is sourced from PubChem (CID 134072254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).