(4-methylphenyl) (3S,6S)-3-formyl-6-methoxy-3-methyl-2-oxopiperidine-1-sulfonate

C15H19NO6S — CID 10807160

IUPAC(4-methylphenyl) (3S,6S)-3-formyl-6-methoxy-3-methyl-2-oxopiperidine-1-sulfonate
SMILESCO[C@H]1CC[C@@](C)(C=O)C(=O)N1S(=O)(=O)Oc1ccc(C)cc1
InChIInChI=1S/C15H19NO6S/c1-11-4-6-12(7-5-11)22-23(19,20)16-13(21-3)8-9-15(2,10-17)14(16)18/h4-7,10,13H,8-9H2,1-3H3/t13-,15-/m0/s1
InChIKeyBLSKNIQZJIMNOD-ZFWWWQNUSA-N
MW341.39 g/mol
LogP1.42
Rot. Bonds5

About (4-methylphenyl) (3S,6S)-3-formyl-6-methoxy-3-methyl-2-oxopiperidine-1-sulfonate

(4-methylphenyl) (3S,6S)-3-formyl-6-methoxy-3-methyl-2-oxopiperidine-1-sulfonate (PubChem CID 10807160) has the molecular formula C15H19NO6S and a molecular weight of 341.39 g/mol. Its IUPAC name is (4-methylphenyl) (3S,6S)-3-formyl-6-methoxy-3-methyl-2-oxopiperidine-1-sulfonate.

Molecular Properties

Compound Name(4-methylphenyl) (3S,6S)-3-formyl-6-methoxy-3-methyl-2-oxopiperidine-1-sulfonate
PubChem CID10807160
Molecular FormulaC15H19NO6S
Molecular Weight341.39 g/mol
Exact Mass341.09
IUPAC Name(4-methylphenyl) (3S,6S)-3-formyl-6-methoxy-3-methyl-2-oxopiperidine-1-sulfonate
SMILESCO[C@H]1CC[C@@](C)(C=O)C(=O)N1S(=O)(=O)Oc1ccc(C)cc1
InChIInChI=1S/C15H19NO6S/c1-11-4-6-12(7-5-11)22-23(19,20)16-13(21-3)8-9-15(2,10-17)14(16)18/h4-7,10,13H,8-9H2,1-3H3/t13-,15-/m0/s1
InChIKeyBLSKNIQZJIMNOD-ZFWWWQNUSA-N
XLogP1.42
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) (3S,6S)-3-formyl-6-methoxy-3-methyl-2-oxopiperidine-1-sulfonate?
The IUPAC name of (4-methylphenyl) (3S,6S)-3-formyl-6-methoxy-3-methyl-2-oxopiperidine-1-sulfonate (CID 10807160) is (4-methylphenyl) (3S,6S)-3-formyl-6-methoxy-3-methyl-2-oxopiperidine-1-sulfonate.
What is the SMILES notation for (4-methylphenyl) (3S,6S)-3-formyl-6-methoxy-3-methyl-2-oxopiperidine-1-sulfonate?
The canonical SMILES for (4-methylphenyl) (3S,6S)-3-formyl-6-methoxy-3-methyl-2-oxopiperidine-1-sulfonate is CO[C@H]1CC[C@@](C)(C=O)C(=O)N1S(=O)(=O)Oc1ccc(C)cc1.
What is the InChIKey of (4-methylphenyl) (3S,6S)-3-formyl-6-methoxy-3-methyl-2-oxopiperidine-1-sulfonate?
The InChIKey is BLSKNIQZJIMNOD-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H19NO6S/c1-11-4-6-12(7-5-11)22-23(19,20)16-13(21-3)8-9-15(2,10-17)14(16)18/h4-7,10,13H,8-9H2,1-3H3/t13-,15-/m0/s1.
What are the key properties of (4-methylphenyl) (3S,6S)-3-formyl-6-methoxy-3-methyl-2-oxopiperidine-1-sulfonate?
(4-methylphenyl) (3S,6S)-3-formyl-6-methoxy-3-methyl-2-oxopiperidine-1-sulfonate has a molecular weight of 341.39 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) (3S,6S)-3-formyl-6-methoxy-3-methyl-2-oxopiperidine-1-sulfonate is sourced from PubChem (CID 10807160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).