benzyl (3R,4S)-1-(4-methylphenyl)sulfonyl-2-oxo-4-[(E)-4-oxobut-2-enyl]piperidine-3-carboxylate

C24H25NO6S — CID 15309467

IUPACbenzyl (3R,4S)-1-(4-methylphenyl)sulfonyl-2-oxo-4-[(E)-4-oxobut-2-enyl]piperidine-3-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC[C@H](C/C=C/C=O)[C@@H](C(=O)OCc3ccccc3)C2=O)cc1
InChIInChI=1S/C24H25NO6S/c1-18-10-12-21(13-11-18)32(29,30)25-15-14-20(9-5-6-16-26)22(23(25)27)24(28)31-17-19-7-3-2-4-8-19/h2-8,10-13,16,20,22H,9,14-15,17H2,1H3/b6-5+/t20-,22+/m0/s1
InChIKeyBJMMDJBSICTWBP-KJXQILNXSA-N
MW455.53 g/mol
LogP3.04
Rot. Bonds8

About benzyl (3R,4S)-1-(4-methylphenyl)sulfonyl-2-oxo-4-[(E)-4-oxobut-2-enyl]piperidine-3-carboxylate

benzyl (3R,4S)-1-(4-methylphenyl)sulfonyl-2-oxo-4-[(E)-4-oxobut-2-enyl]piperidine-3-carboxylate (PubChem CID 15309467) has the molecular formula C24H25NO6S and a molecular weight of 455.53 g/mol. Its IUPAC name is benzyl (3R,4S)-1-(4-methylphenyl)sulfonyl-2-oxo-4-[(E)-4-oxobut-2-enyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4S)-1-(4-methylphenyl)sulfonyl-2-oxo-4-[(E)-4-oxobut-2-enyl]piperidine-3-carboxylate
PubChem CID15309467
Molecular FormulaC24H25NO6S
Molecular Weight455.53 g/mol
Exact Mass455.14
IUPAC Namebenzyl (3R,4S)-1-(4-methylphenyl)sulfonyl-2-oxo-4-[(E)-4-oxobut-2-enyl]piperidine-3-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC[C@H](C/C=C/C=O)[C@@H](C(=O)OCc3ccccc3)C2=O)cc1
InChIInChI=1S/C24H25NO6S/c1-18-10-12-21(13-11-18)32(29,30)25-15-14-20(9-5-6-16-26)22(23(25)27)24(28)31-17-19-7-3-2-4-8-19/h2-8,10-13,16,20,22H,9,14-15,17H2,1H3/b6-5+/t20-,22+/m0/s1
InChIKeyBJMMDJBSICTWBP-KJXQILNXSA-N
XLogP3.04
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S,3S,4S)-4-benzyl-3-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11363289
(4-methylphenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18227376
benzyl piperidine-2-carboxylate;4-methylbenzenesulfonic acid
CID 88501986
benzyl 2-piperidin-4-ylacetate;4-methylbenzenesulfonic acid
CID 86753665
benzyl N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]carbamate
CID 162415610
benzyl 3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanoate
CID 166448326
benzyl N-[2-(4-methylphenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]carbamate
CID 129319543
tert-butyl 1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate
CID 11580904
1-(4-methylphenyl)sulfonyl-3-(2-oxopropyl)azepan-2-one
CID 10990933
[1-(4-methylphenyl)sulfonyl-2-oxopyrrolidin-3-yl]-triphenylphosphanium
CID 22403580
benzyl (5R)-6-amino-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-cyclobutane]-1'-carboxylate;4-methylbenzenesulfonic acid
CID 158773003
(3Z)-1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3-phenylmethoxyiminopropan-2-one
CID 101007735

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4S)-1-(4-methylphenyl)sulfonyl-2-oxo-4-[(E)-4-oxobut-2-enyl]piperidine-3-carboxylate?
The IUPAC name of benzyl (3R,4S)-1-(4-methylphenyl)sulfonyl-2-oxo-4-[(E)-4-oxobut-2-enyl]piperidine-3-carboxylate (CID 15309467) is benzyl (3R,4S)-1-(4-methylphenyl)sulfonyl-2-oxo-4-[(E)-4-oxobut-2-enyl]piperidine-3-carboxylate.
What is the SMILES notation for benzyl (3R,4S)-1-(4-methylphenyl)sulfonyl-2-oxo-4-[(E)-4-oxobut-2-enyl]piperidine-3-carboxylate?
The canonical SMILES for benzyl (3R,4S)-1-(4-methylphenyl)sulfonyl-2-oxo-4-[(E)-4-oxobut-2-enyl]piperidine-3-carboxylate is Cc1ccc(S(=O)(=O)N2CC[C@H](C/C=C/C=O)[C@@H](C(=O)OCc3ccccc3)C2=O)cc1.
What is the InChIKey of benzyl (3R,4S)-1-(4-methylphenyl)sulfonyl-2-oxo-4-[(E)-4-oxobut-2-enyl]piperidine-3-carboxylate?
The InChIKey is BJMMDJBSICTWBP-KJXQILNXSA-N. The full InChI is InChI=1S/C24H25NO6S/c1-18-10-12-21(13-11-18)32(29,30)25-15-14-20(9-5-6-16-26)22(23(25)27)24(28)31-17-19-7-3-2-4-8-19/h2-8,10-13,16,20,22H,9,14-15,17H2,1H3/b6-5+/t20-,22+/m0/s1.
What are the key properties of benzyl (3R,4S)-1-(4-methylphenyl)sulfonyl-2-oxo-4-[(E)-4-oxobut-2-enyl]piperidine-3-carboxylate?
benzyl (3R,4S)-1-(4-methylphenyl)sulfonyl-2-oxo-4-[(E)-4-oxobut-2-enyl]piperidine-3-carboxylate has a molecular weight of 455.53 g/mol, XLogP of 3.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4S)-1-(4-methylphenyl)sulfonyl-2-oxo-4-[(E)-4-oxobut-2-enyl]piperidine-3-carboxylate is sourced from PubChem (CID 15309467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).