3-O-[(1S,2S,3R,4R)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-O-tert-butyl (3R,4S)-4-(4-fluorophenyl)-2-oxopiperidine-1,3-dicarboxylate

C41H49FN2O7S — CID 139175143

IUPAC3-O-[(1S,2S,3R,4R)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-O-tert-butyl (3R,4S)-4-(4-fluorophenyl)-2-oxopiperidine-1,3-dicarboxylate
SMILESCc1cc(C)cc(N([C@H]2[C@@H](OC(=O)[C@H]3C(=O)N(C(=O)OC(C)(C)C)CC[C@@H]3c3ccc(F)cc3)[C@@]3(C)CC[C@@H]2C3(C)C)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C41H49FN2O7S/c1-25-22-26(2)24-29(23-25)44(52(48,49)30-12-10-9-11-13-30)34-32-18-20-41(8,40(32,6)7)35(34)50-37(46)33-31(27-14-16-28(42)17-15-27)19-21-43(36(33)45)38(47)51-39(3,4)5/h9-17,22-24,31-35H,18-21H2,1-8H3/t31-,32+,33-,34-,35-,41-/m1/s1
InChIKeyFKJDEQLDICMTPO-LGGVFEJSSA-N
MW732.92 g/mol
LogP7.94
Rot. Bonds7

About 3-O-[(1S,2S,3R,4R)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-O-tert-butyl (3R,4S)-4-(4-fluorophenyl)-2-oxopiperidine-1,3-dicarboxylate

3-O-[(1S,2S,3R,4R)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-O-tert-butyl (3R,4S)-4-(4-fluorophenyl)-2-oxopiperidine-1,3-dicarboxylate (PubChem CID 139175143) has the molecular formula C41H49FN2O7S and a molecular weight of 732.92 g/mol. Its IUPAC name is 3-O-[(1S,2S,3R,4R)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-O-tert-butyl (3R,4S)-4-(4-fluorophenyl)-2-oxopiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-[(1S,2S,3R,4R)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-O-tert-butyl (3R,4S)-4-(4-fluorophenyl)-2-oxopiperidine-1,3-dicarboxylate
PubChem CID139175143
Molecular FormulaC41H49FN2O7S
Molecular Weight732.92 g/mol
Exact Mass732.32
IUPAC Name3-O-[(1S,2S,3R,4R)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-O-tert-butyl (3R,4S)-4-(4-fluorophenyl)-2-oxopiperidine-1,3-dicarboxylate
SMILESCc1cc(C)cc(N([C@H]2[C@@H](OC(=O)[C@H]3C(=O)N(C(=O)OC(C)(C)C)CC[C@@H]3c3ccc(F)cc3)[C@@]3(C)CC[C@@H]2C3(C)C)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C41H49FN2O7S/c1-25-22-26(2)24-29(23-25)44(52(48,49)30-12-10-9-11-13-30)34-32-18-20-41(8,40(32,6)7)35(34)50-37(46)33-31(27-14-16-28(42)17-15-27)19-21-43(36(33)45)38(47)51-39(3,4)5/h9-17,22-24,31-35H,18-21H2,1-8H3/t31-,32+,33-,34-,35-,41-/m1/s1
InChIKeyFKJDEQLDICMTPO-LGGVFEJSSA-N
XLogP7.94
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.92
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-O-[(1S,2S,3R,4R)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-O-tert-butyl (3R,4S)-4-(4-fluorophenyl)-2-oxopiperidine-1,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-O-[(1S,2S,3R,4R)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-O-tert-butyl (3R,4S)-4-(4-fluorophenyl)-2-oxopiperidine-1,3-dicarboxylate?
The IUPAC name of 3-O-[(1S,2S,3R,4R)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-O-tert-butyl (3R,4S)-4-(4-fluorophenyl)-2-oxopiperidine-1,3-dicarboxylate (CID 139175143) is 3-O-[(1S,2S,3R,4R)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-O-tert-butyl (3R,4S)-4-(4-fluorophenyl)-2-oxopiperidine-1,3-dicarboxylate.
What is the SMILES notation for 3-O-[(1S,2S,3R,4R)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-O-tert-butyl (3R,4S)-4-(4-fluorophenyl)-2-oxopiperidine-1,3-dicarboxylate?
The canonical SMILES for 3-O-[(1S,2S,3R,4R)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-O-tert-butyl (3R,4S)-4-(4-fluorophenyl)-2-oxopiperidine-1,3-dicarboxylate is Cc1cc(C)cc(N([C@H]2[C@@H](OC(=O)[C@H]3C(=O)N(C(=O)OC(C)(C)C)CC[C@@H]3c3ccc(F)cc3)[C@@]3(C)CC[C@@H]2C3(C)C)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 3-O-[(1S,2S,3R,4R)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-O-tert-butyl (3R,4S)-4-(4-fluorophenyl)-2-oxopiperidine-1,3-dicarboxylate?
The InChIKey is FKJDEQLDICMTPO-LGGVFEJSSA-N. The full InChI is InChI=1S/C41H49FN2O7S/c1-25-22-26(2)24-29(23-25)44(52(48,49)30-12-10-9-11-13-30)34-32-18-20-41(8,40(32,6)7)35(34)50-37(46)33-31(27-14-16-28(42)17-15-27)19-21-43(36(33)45)38(47)51-39(3,4)5/h9-17,22-24,31-35H,18-21H2,1-8H3/t31-,32+,33-,34-,35-,41-/m1/s1.
What are the key properties of 3-O-[(1S,2S,3R,4R)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-O-tert-butyl (3R,4S)-4-(4-fluorophenyl)-2-oxopiperidine-1,3-dicarboxylate?
3-O-[(1S,2S,3R,4R)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-O-tert-butyl (3R,4S)-4-(4-fluorophenyl)-2-oxopiperidine-1,3-dicarboxylate has a molecular weight of 732.92 g/mol, XLogP of 7.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[(1S,2S,3R,4R)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-O-tert-butyl (3R,4S)-4-(4-fluorophenyl)-2-oxopiperidine-1,3-dicarboxylate is sourced from PubChem (CID 139175143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).