(3R)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxylic acid

C9H13N3O4S — CID 51422585

IUPAC(3R)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(S(=O)(=O)c2cnc[nH]2)C1
InChIInChI=1S/C9H13N3O4S/c13-9(14)7-2-1-3-12(5-7)17(15,16)8-4-10-6-11-8/h4,6-7H,1-3,5H2,(H,10,11)(H,13,14)/t7-/m1/s1
InChIKeyVHXSXLGCRWLSBA-SSDOTTSWSA-N
MW259.29 g/mol
LogP-0.10
Rot. Bonds3

About (3R)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxylic acid

(3R)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxylic acid (PubChem CID 51422585) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is (3R)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxylic acid
PubChem CID51422585
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name(3R)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(S(=O)(=O)c2cnc[nH]2)C1
InChIInChI=1S/C9H13N3O4S/c13-9(14)7-2-1-3-12(5-7)17(15,16)8-4-10-6-11-8/h4,6-7H,1-3,5H2,(H,10,11)(H,13,14)/t7-/m1/s1
InChIKeyVHXSXLGCRWLSBA-SSDOTTSWSA-N
XLogP-0.10
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxylic acid (CID 51422585) is (3R)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(S(=O)(=O)c2cnc[nH]2)C1.
What is the InChIKey of (3R)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxylic acid?
The InChIKey is VHXSXLGCRWLSBA-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H13N3O4S/c13-9(14)7-2-1-3-12(5-7)17(15,16)8-4-10-6-11-8/h4,6-7H,1-3,5H2,(H,10,11)(H,13,14)/t7-/m1/s1.
What are the key properties of (3R)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxylic acid?
(3R)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxylic acid has a molecular weight of 259.29 g/mol, XLogP of -0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 51422585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).