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

C16H23NO3S — CID 166443891

IUPAC(2S,5R)-5-tert-butyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2[C@H](C=O)CC[C@@H]2C(C)(C)C)cc1
InChIInChI=1S/C16H23NO3S/c1-12-5-8-14(9-6-12)21(19,20)17-13(11-18)7-10-15(17)16(2,3)4/h5-6,8-9,11,13,15H,7,10H2,1-4H3/t13-,15+/m0/s1
InChIKeyPTLOBGQZPLARSV-DZGCQCFKSA-N
MW309.43 g/mol
LogP2.76
Rot. Bonds3

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

(2S,5R)-5-tert-butyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde (PubChem CID 166443891) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is (2S,5R)-5-tert-butyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S,5R)-5-tert-butyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde
PubChem CID166443891
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name(2S,5R)-5-tert-butyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2[C@H](C=O)CC[C@@H]2C(C)(C)C)cc1
InChIInChI=1S/C16H23NO3S/c1-12-5-8-14(9-6-12)21(19,20)17-13(11-18)7-10-15(17)16(2,3)4/h5-6,8-9,11,13,15H,7,10H2,1-4H3/t13-,15+/m0/s1
InChIKeyPTLOBGQZPLARSV-DZGCQCFKSA-N
XLogP2.76
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,5R)-5-tert-butyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbenzaldehyde
CID 155923744
5-[1-(p-Tolylsulfonyl)aziridin-2-yl]pentanal
CID 390158
(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
(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
(2R,3aR,6aR)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde
CID 59980804
1-[1-(4-Methylphenyl)sulfonylpyrrolidin-2-yl]ethanone
CID 12643844
(2S,3R)-1-(4-methylphenyl)sulfonyl-3-(2-oxopropyl)pyrrolidine-2-carbaldehyde
CID 11771281
3-[5-Methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanal
CID 25016900
1-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]but-3-en-2-one
CID 45112188

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-tert-butyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde?
The IUPAC name of (2S,5R)-5-tert-butyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde (CID 166443891) is (2S,5R)-5-tert-butyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S,5R)-5-tert-butyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S,5R)-5-tert-butyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde is Cc1ccc(S(=O)(=O)N2[C@H](C=O)CC[C@@H]2C(C)(C)C)cc1.
What is the InChIKey of (2S,5R)-5-tert-butyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde?
The InChIKey is PTLOBGQZPLARSV-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-12-5-8-14(9-6-12)21(19,20)17-13(11-18)7-10-15(17)16(2,3)4/h5-6,8-9,11,13,15H,7,10H2,1-4H3/t13-,15+/m0/s1.
What are the key properties of (2S,5R)-5-tert-butyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde?
(2S,5R)-5-tert-butyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde has a molecular weight of 309.43 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-tert-butyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 166443891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).