3-[(2R)-6-oxopiperidin-2-yl]propyl 4-methylbenzenesulfonate

C15H21NO4S — CID 25068138

IUPAC3-[(2R)-6-oxopiperidin-2-yl]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC[C@H]2CCCC(=O)N2)cc1
InChIInChI=1S/C15H21NO4S/c1-12-7-9-14(10-8-12)21(18,19)20-11-3-5-13-4-2-6-15(17)16-13/h7-10,13H,2-6,11H2,1H3,(H,16,17)/t13-/m1/s1
InChIKeyZZEAJBRMICKDFS-CYBMUJFWSA-N
MW311.40 g/mol
LogP2.15
Rot. Bonds6

About 3-[(2R)-6-oxopiperidin-2-yl]propyl 4-methylbenzenesulfonate

3-[(2R)-6-oxopiperidin-2-yl]propyl 4-methylbenzenesulfonate (PubChem CID 25068138) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 3-[(2R)-6-oxopiperidin-2-yl]propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-[(2R)-6-oxopiperidin-2-yl]propyl 4-methylbenzenesulfonate
PubChem CID25068138
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name3-[(2R)-6-oxopiperidin-2-yl]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC[C@H]2CCCC(=O)N2)cc1
InChIInChI=1S/C15H21NO4S/c1-12-7-9-14(10-8-12)21(18,19)20-11-3-5-13-4-2-6-15(17)16-13/h7-10,13H,2-6,11H2,1H3,(H,16,17)/t13-/m1/s1
InChIKeyZZEAJBRMICKDFS-CYBMUJFWSA-N
XLogP2.15
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-6-oxopiperidin-2-yl]propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-[(2R)-6-oxopiperidin-2-yl]propyl 4-methylbenzenesulfonate (CID 25068138) is 3-[(2R)-6-oxopiperidin-2-yl]propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-[(2R)-6-oxopiperidin-2-yl]propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-[(2R)-6-oxopiperidin-2-yl]propyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC[C@H]2CCCC(=O)N2)cc1.
What is the InChIKey of 3-[(2R)-6-oxopiperidin-2-yl]propyl 4-methylbenzenesulfonate?
The InChIKey is ZZEAJBRMICKDFS-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-12-7-9-14(10-8-12)21(18,19)20-11-3-5-13-4-2-6-15(17)16-13/h7-10,13H,2-6,11H2,1H3,(H,16,17)/t13-/m1/s1.
What are the key properties of 3-[(2R)-6-oxopiperidin-2-yl]propyl 4-methylbenzenesulfonate?
3-[(2R)-6-oxopiperidin-2-yl]propyl 4-methylbenzenesulfonate has a molecular weight of 311.40 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-6-oxopiperidin-2-yl]propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 25068138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).