(3R,4R)-1-(4-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidine-3-carbaldehyde

C15H21NO3S — CID 127053526

IUPAC(3R,4R)-1-(4-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidine-3-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2C[C@H](C(C)C)[C@@H](C=O)C2)cc1
InChIInChI=1S/C15H21NO3S/c1-11(2)15-9-16(8-13(15)10-17)20(18,19)14-6-4-12(3)5-7-14/h4-7,10-11,13,15H,8-9H2,1-3H3/t13-,15-/m1/s1
InChIKeyKVFQADIBIFPEBE-UKRRQHHQSA-N
MW295.40 g/mol
LogP2.09
Rot. Bonds4

About (3R,4R)-1-(4-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidine-3-carbaldehyde

(3R,4R)-1-(4-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidine-3-carbaldehyde (PubChem CID 127053526) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is (3R,4R)-1-(4-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidine-3-carbaldehyde.

Molecular Properties

Compound Name(3R,4R)-1-(4-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidine-3-carbaldehyde
PubChem CID127053526
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name(3R,4R)-1-(4-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidine-3-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2C[C@H](C(C)C)[C@@H](C=O)C2)cc1
InChIInChI=1S/C15H21NO3S/c1-11(2)15-9-16(8-13(15)10-17)20(18,19)14-6-4-12(3)5-7-14/h4-7,10-11,13,15H,8-9H2,1-3H3/t13-,15-/m1/s1
InChIKeyKVFQADIBIFPEBE-UKRRQHHQSA-N
XLogP2.09
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 ≤ 52.09
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

1-(p-Toluenesulfonyl)-2-pyrrolidinone
CID 563071
1-(4-Tolylsulfonyl)pyrrolidin-3-one
CID 535802
4-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbenzaldehyde
CID 155923744
N,N-diethyl-4-(1-methyl-5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 162671082
3-Ethenyl-1-((4-methylphenyl)sulfonyl)pyrrolidine
CID 14815784
N-buta-2,3-dienyl-4-methyl-N-(3-oxopropyl)benzenesulfonamide
CID 15533711
5-[1-(p-Tolylsulfonyl)aziridin-2-yl]pentanal
CID 390158
(3S,4R)-3-(2-fluoropropan-2-yl)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102293594
3-(2-Fluoropropan-2-yl)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 134845550
1-(4-Methylphenyl)sulfonylpiperidine-4-carbonyl fluoride
CID 177851599
2-Pyrrolidinone, 5-methyl-1-[(4-methylphenyl)sulfonyl]-
CID 563068
(4R,5S)-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 11021870

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(4-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidine-3-carbaldehyde?
The IUPAC name of (3R,4R)-1-(4-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidine-3-carbaldehyde (CID 127053526) is (3R,4R)-1-(4-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidine-3-carbaldehyde.
What is the SMILES notation for (3R,4R)-1-(4-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidine-3-carbaldehyde?
The canonical SMILES for (3R,4R)-1-(4-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidine-3-carbaldehyde is Cc1ccc(S(=O)(=O)N2C[C@H](C(C)C)[C@@H](C=O)C2)cc1.
What is the InChIKey of (3R,4R)-1-(4-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidine-3-carbaldehyde?
The InChIKey is KVFQADIBIFPEBE-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-11(2)15-9-16(8-13(15)10-17)20(18,19)14-6-4-12(3)5-7-14/h4-7,10-11,13,15H,8-9H2,1-3H3/t13-,15-/m1/s1.
What are the key properties of (3R,4R)-1-(4-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidine-3-carbaldehyde?
(3R,4R)-1-(4-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidine-3-carbaldehyde has a molecular weight of 295.40 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(4-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidine-3-carbaldehyde is sourced from PubChem (CID 127053526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).