(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine-2-carbaldehyde

C15H21NO3S — CID 166438076

IUPAC(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine-2-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2[C@H](C=O)CC[C@@H]2C(C)C)cc1
InChIInChI=1S/C15H21NO3S/c1-11(2)15-9-6-13(10-17)16(15)20(18,19)14-7-4-12(3)5-8-14/h4-5,7-8,10-11,13,15H,6,9H2,1-3H3/t13-,15+/m0/s1
InChIKeyWFIKPXWKUMAPBA-DZGCQCFKSA-N
MW295.40 g/mol
LogP2.37
Rot. Bonds4

About (2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine-2-carbaldehyde

(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine-2-carbaldehyde (PubChem CID 166438076) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is (2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine-2-carbaldehyde
PubChem CID166438076
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine-2-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2[C@H](C=O)CC[C@@H]2C(C)C)cc1
InChIInChI=1S/C15H21NO3S/c1-11(2)15-9-6-13(10-17)16(15)20(18,19)14-7-4-12(3)5-8-14/h4-5,7-8,10-11,13,15H,6,9H2,1-3H3/t13-,15+/m0/s1
InChIKeyWFIKPXWKUMAPBA-DZGCQCFKSA-N
XLogP2.37
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.37
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

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
(4R,5S)-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 11021870
(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
N,N-dimethyl-1-tosylpyrrolidine-2-carboxamide
CID 17593436
(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbaldehyde
CID 20794046
(2RS,5SR)-5-(4-fluoro-phenyl)-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxaldehyde
CID 22250534
(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbaldehyde
CID 53640753

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine-2-carbaldehyde?
The IUPAC name of (2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine-2-carbaldehyde (CID 166438076) is (2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine-2-carbaldehyde is Cc1ccc(S(=O)(=O)N2[C@H](C=O)CC[C@@H]2C(C)C)cc1.
What is the InChIKey of (2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine-2-carbaldehyde?
The InChIKey is WFIKPXWKUMAPBA-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-11(2)15-9-6-13(10-17)16(15)20(18,19)14-7-4-12(3)5-8-14/h4-5,7-8,10-11,13,15H,6,9H2,1-3H3/t13-,15+/m0/s1.
What are the key properties of (2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine-2-carbaldehyde?
(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine-2-carbaldehyde has a molecular weight of 295.40 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 166438076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).