benzyl (3R,4R)-1-(4-methylphenyl)sulfonyl-2-oxo-3-(2-oxoethyl)-4-(2-oxopropyl)piperidine-3-carboxylate

C25H27NO7S — CID 10907043

IUPACbenzyl (3R,4R)-1-(4-methylphenyl)sulfonyl-2-oxo-3-(2-oxoethyl)-4-(2-oxopropyl)piperidine-3-carboxylate
SMILESCC(=O)C[C@H]1CCN(S(=O)(=O)c2ccc(C)cc2)C(=O)[C@]1(CC=O)C(=O)OCc1ccccc1
InChIInChI=1S/C25H27NO7S/c1-18-8-10-22(11-9-18)34(31,32)26-14-12-21(16-19(2)28)25(13-15-27,23(26)29)24(30)33-17-20-6-4-3-5-7-20/h3-11,15,21H,12-14,16-17H2,1-2H3/t21-,25-/m1/s1
InChIKeyTWGMOBUDYDSCML-PXDATVDWSA-N
MW485.56 g/mol
LogP2.83
Rot. Bonds9

About benzyl (3R,4R)-1-(4-methylphenyl)sulfonyl-2-oxo-3-(2-oxoethyl)-4-(2-oxopropyl)piperidine-3-carboxylate

benzyl (3R,4R)-1-(4-methylphenyl)sulfonyl-2-oxo-3-(2-oxoethyl)-4-(2-oxopropyl)piperidine-3-carboxylate (PubChem CID 10907043) has the molecular formula C25H27NO7S and a molecular weight of 485.56 g/mol. Its IUPAC name is benzyl (3R,4R)-1-(4-methylphenyl)sulfonyl-2-oxo-3-(2-oxoethyl)-4-(2-oxopropyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4R)-1-(4-methylphenyl)sulfonyl-2-oxo-3-(2-oxoethyl)-4-(2-oxopropyl)piperidine-3-carboxylate
PubChem CID10907043
Molecular FormulaC25H27NO7S
Molecular Weight485.56 g/mol
Exact Mass485.15
IUPAC Namebenzyl (3R,4R)-1-(4-methylphenyl)sulfonyl-2-oxo-3-(2-oxoethyl)-4-(2-oxopropyl)piperidine-3-carboxylate
SMILESCC(=O)C[C@H]1CCN(S(=O)(=O)c2ccc(C)cc2)C(=O)[C@]1(CC=O)C(=O)OCc1ccccc1
InChIInChI=1S/C25H27NO7S/c1-18-8-10-22(11-9-18)34(31,32)26-14-12-21(16-19(2)28)25(13-15-27,23(26)29)24(30)33-17-20-6-4-3-5-7-20/h3-11,15,21H,12-14,16-17H2,1-2H3/t21-,25-/m1/s1
InChIKeyTWGMOBUDYDSCML-PXDATVDWSA-N
XLogP2.83
TPSA114.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl (4aS,8aR)-6-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate
CID 11134188
benzyl (4aR,8S,8aS)-8-methoxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-8a-carboxylate
CID 15309455
benzyl (4aS,8S,8aS)-2-(4-methylphenyl)sulfonyl-1-oxo-8-trimethylsilyloxy-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate
CID 15309461
benzyl (4aS,8S,8aS)-8-methoxy-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate
CID 15309469
benzyl (4aS,8S,8aS)-8-acetyloxy-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate
CID 15309475
Benzyl 1-(4-methylphenyl)sulfonyl-2-oxo-3-phenylselanylpiperidine-3-carboxylate
CID 15468830
benzyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate
CID 15468840
benzyl (4aR,8R,8aS)-8-methoxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-8a-carboxylate
CID 15309456
benzyl (4aR,8aS)-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate
CID 15309457
benzyl (4aS,8R,8aS)-2-(4-methylphenyl)sulfonyl-1-oxo-8-trimethylsilyloxy-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate
CID 15309462
benzyl (3R,4S)-1-(4-methylphenyl)sulfonyl-2-oxo-4-[(E)-4-oxobut-2-enyl]piperidine-3-carboxylate
CID 15309467
benzyl (4aS,8aS)-8-methoxy-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate
CID 15309470

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4R)-1-(4-methylphenyl)sulfonyl-2-oxo-3-(2-oxoethyl)-4-(2-oxopropyl)piperidine-3-carboxylate?
The IUPAC name of benzyl (3R,4R)-1-(4-methylphenyl)sulfonyl-2-oxo-3-(2-oxoethyl)-4-(2-oxopropyl)piperidine-3-carboxylate (CID 10907043) is benzyl (3R,4R)-1-(4-methylphenyl)sulfonyl-2-oxo-3-(2-oxoethyl)-4-(2-oxopropyl)piperidine-3-carboxylate.
What is the SMILES notation for benzyl (3R,4R)-1-(4-methylphenyl)sulfonyl-2-oxo-3-(2-oxoethyl)-4-(2-oxopropyl)piperidine-3-carboxylate?
The canonical SMILES for benzyl (3R,4R)-1-(4-methylphenyl)sulfonyl-2-oxo-3-(2-oxoethyl)-4-(2-oxopropyl)piperidine-3-carboxylate is CC(=O)C[C@H]1CCN(S(=O)(=O)c2ccc(C)cc2)C(=O)[C@]1(CC=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3R,4R)-1-(4-methylphenyl)sulfonyl-2-oxo-3-(2-oxoethyl)-4-(2-oxopropyl)piperidine-3-carboxylate?
The InChIKey is TWGMOBUDYDSCML-PXDATVDWSA-N. The full InChI is InChI=1S/C25H27NO7S/c1-18-8-10-22(11-9-18)34(31,32)26-14-12-21(16-19(2)28)25(13-15-27,23(26)29)24(30)33-17-20-6-4-3-5-7-20/h3-11,15,21H,12-14,16-17H2,1-2H3/t21-,25-/m1/s1.
What are the key properties of benzyl (3R,4R)-1-(4-methylphenyl)sulfonyl-2-oxo-3-(2-oxoethyl)-4-(2-oxopropyl)piperidine-3-carboxylate?
benzyl (3R,4R)-1-(4-methylphenyl)sulfonyl-2-oxo-3-(2-oxoethyl)-4-(2-oxopropyl)piperidine-3-carboxylate has a molecular weight of 485.56 g/mol, XLogP of 2.83, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4R)-1-(4-methylphenyl)sulfonyl-2-oxo-3-(2-oxoethyl)-4-(2-oxopropyl)piperidine-3-carboxylate is sourced from PubChem (CID 10907043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).