(2R,5R)-5-butyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde

C16H23NO3S — CID 10757288

IUPAC(2R,5R)-5-butyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde
SMILESCCCC[C@@H]1CC[C@H](C=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H23NO3S/c1-3-4-5-14-8-9-15(12-18)17(14)21(19,20)16-10-6-13(2)7-11-16/h6-7,10-12,14-15H,3-5,8-9H2,1-2H3/t14-,15-/m1/s1
InChIKeyAGMKTGIKBSHBFU-HUUCEWRRSA-N
MW309.43 g/mol
LogP2.91
Rot. Bonds6

About (2R,5R)-5-butyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde

(2R,5R)-5-butyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde (PubChem CID 10757288) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is (2R,5R)-5-butyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2R,5R)-5-butyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde
PubChem CID10757288
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name(2R,5R)-5-butyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde
SMILESCCCC[C@@H]1CC[C@H](C=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H23NO3S/c1-3-4-5-14-8-9-15(12-18)17(14)21(19,20)16-10-6-13(2)7-11-16/h6-7,10-12,14-15H,3-5,8-9H2,1-2H3/t14-,15-/m1/s1
InChIKeyAGMKTGIKBSHBFU-HUUCEWRRSA-N
XLogP2.91
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 10408700
1-(Toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid (1-benzyl-2-oxo-ethyl)-amide
CID 44378629
(2R)-N-(1-oxo-3-phenylpropan-2-yl)-1-tosylpyrrolidine-2-carboxamide
CID 44414966
4-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbenzaldehyde
CID 155923744
1-(4-Methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 614167
5-[1-(p-Tolylsulfonyl)aziridin-2-yl]pentanal
CID 390158
N-Tosyl-l-proline amide
CID 975602
1-[4-(Trifluoromethyl)phenyl]sulfonyl-1-azaspiro[4.4]nonan-9-one
CID 135067095
1-[(1S,5R)-8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]ethanone
CID 10686030
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

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-butyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde?
The IUPAC name of (2R,5R)-5-butyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde (CID 10757288) is (2R,5R)-5-butyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2R,5R)-5-butyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde?
The canonical SMILES for (2R,5R)-5-butyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde is CCCC[C@@H]1CC[C@H](C=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R,5R)-5-butyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde?
The InChIKey is AGMKTGIKBSHBFU-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-3-4-5-14-8-9-15(12-18)17(14)21(19,20)16-10-6-13(2)7-11-16/h6-7,10-12,14-15H,3-5,8-9H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of (2R,5R)-5-butyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde?
(2R,5R)-5-butyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde has a molecular weight of 309.43 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-butyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 10757288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).