(2S,3R)-1-(4-methylphenyl)sulfonyl-3-(2-oxopropyl)pyrrolidine-2-carbaldehyde

C15H19NO4S — CID 11771281

IUPAC(2S,3R)-1-(4-methylphenyl)sulfonyl-3-(2-oxopropyl)pyrrolidine-2-carbaldehyde
SMILESCC(=O)C[C@H]1CCN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1C=O
InChIInChI=1S/C15H19NO4S/c1-11-3-5-14(6-4-11)21(19,20)16-8-7-13(9-12(2)18)15(16)10-17/h3-6,10,13,15H,7-9H2,1-2H3/t13-,15-/m1/s1
InChIKeySANCXFNJOZKVMN-UKRRQHHQSA-N
MW309.39 g/mol
LogP1.55
Rot. Bonds5

About (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(2-oxopropyl)pyrrolidine-2-carbaldehyde

(2S,3R)-1-(4-methylphenyl)sulfonyl-3-(2-oxopropyl)pyrrolidine-2-carbaldehyde (PubChem CID 11771281) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(2-oxopropyl)pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3R)-1-(4-methylphenyl)sulfonyl-3-(2-oxopropyl)pyrrolidine-2-carbaldehyde
PubChem CID11771281
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name(2S,3R)-1-(4-methylphenyl)sulfonyl-3-(2-oxopropyl)pyrrolidine-2-carbaldehyde
SMILESCC(=O)C[C@H]1CCN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1C=O
InChIInChI=1S/C15H19NO4S/c1-11-3-5-14(6-4-11)21(19,20)16-8-7-13(9-12(2)18)15(16)10-17/h3-6,10,13,15H,7-9H2,1-2H3/t13-,15-/m1/s1
InChIKeySANCXFNJOZKVMN-UKRRQHHQSA-N
XLogP1.55
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2-Chloroacetyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 44326950
4-Methyl-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11022665
N-[(1S,2R)-2-butyl-4-oxocyclobutyl]-N,4-dimethylbenzenesulfonamide
CID 12997090
(5S)-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-one
CID 101583393
2-Pyrrolidinecarboxaldehyde, 1-[(4-methylphenyl)sulfonyl]-, (2S)-
CID 11459446
1-[(4-Methylphenyl)sulfonyl] 2-pyrrolidinecarboxaldehyde
CID 15614172
(R)-5-ethyl-1-(4-(trifluoromethyl)phenylsulfonyl)pyrrolidin-3-one
CID 57659773
5-Ethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one
CID 67314574
1-[1-(4-Methylphenyl)sulfonylpyrrolidin-2-yl]ethanone
CID 12643844
(6aR)-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 10827437
N-[(1S,2R,3R)-2,3-dimethyl-4-oxocyclobutyl]-N,4-dimethylbenzenesulfonamide
CID 11033296
3-[(2R)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidin-2-yl]propanenitrile
CID 11140879

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(2-oxopropyl)pyrrolidine-2-carbaldehyde?
The IUPAC name of (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(2-oxopropyl)pyrrolidine-2-carbaldehyde (CID 11771281) is (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(2-oxopropyl)pyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(2-oxopropyl)pyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(2-oxopropyl)pyrrolidine-2-carbaldehyde is CC(=O)C[C@H]1CCN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1C=O.
What is the InChIKey of (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(2-oxopropyl)pyrrolidine-2-carbaldehyde?
The InChIKey is SANCXFNJOZKVMN-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-11-3-5-14(6-4-11)21(19,20)16-8-7-13(9-12(2)18)15(16)10-17/h3-6,10,13,15H,7-9H2,1-2H3/t13-,15-/m1/s1.
What are the key properties of (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(2-oxopropyl)pyrrolidine-2-carbaldehyde?
(2S,3R)-1-(4-methylphenyl)sulfonyl-3-(2-oxopropyl)pyrrolidine-2-carbaldehyde has a molecular weight of 309.39 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(2-oxopropyl)pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 11771281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).