tert-butyl (6Z)-9-(4-chlorophenyl)sulfonyl-6-(hydroxymethylidene)-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate

C19H23ClN2O6S — CID 59679502

IUPACtert-butyl (6Z)-9-(4-chlorophenyl)sulfonyl-6-(hydroxymethylidene)-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(=O)/C(=C\O)C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H23ClN2O6S/c1-19(2,3)28-18(25)21-9-13-8-17(24)15(11-23)16(10-21)22(13)29(26,27)14-6-4-12(20)5-7-14/h4-7,11,13,16,23H,8-10H2,1-3H3/b15-11-
InChIKeyFZBLMNQKARJMDW-PTNGSMBKSA-N
MW442.92 g/mol
LogP2.73
Rot. Bonds2

About tert-butyl (6Z)-9-(4-chlorophenyl)sulfonyl-6-(hydroxymethylidene)-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate

tert-butyl (6Z)-9-(4-chlorophenyl)sulfonyl-6-(hydroxymethylidene)-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 59679502) has the molecular formula C19H23ClN2O6S and a molecular weight of 442.92 g/mol. Its IUPAC name is tert-butyl (6Z)-9-(4-chlorophenyl)sulfonyl-6-(hydroxymethylidene)-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (6Z)-9-(4-chlorophenyl)sulfonyl-6-(hydroxymethylidene)-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID59679502
Molecular FormulaC19H23ClN2O6S
Molecular Weight442.92 g/mol
Exact Mass442.10
IUPAC Nametert-butyl (6Z)-9-(4-chlorophenyl)sulfonyl-6-(hydroxymethylidene)-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(=O)/C(=C\O)C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H23ClN2O6S/c1-19(2,3)28-18(25)21-9-13-8-17(24)15(11-23)16(10-21)22(13)29(26,27)14-6-4-12(20)5-7-14/h4-7,11,13,16,23H,8-10H2,1-3H3/b15-11-
InChIKeyFZBLMNQKARJMDW-PTNGSMBKSA-N
XLogP2.73
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.92
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(6Z)-9-(4-chlorophenyl)sulfonyl-6-(hydroxymethylidene)-3-oxa-9-azabicyclo[3.3.1]nonan-7-one
CID 59679491
tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 2796253
tert-butyl (8aS)-2-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate
CID 140565652
(3R,4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51421903
tert-butyl 3-[4-(benzenesulfonyl)phenyl]azetidine-1-carboxylate
CID 162745981
4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 3312502
tert-butyl 3-[(4-chlorophenyl)methyl-methylamino]azetidine-1-carboxylate
CID 166358344
(3S,4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762112
(4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 70890494
tert-butyl 5-(4-tert-butylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 58178705
tert-butyl 3-[2-[(4-chlorophenyl)methoxy]ethyl]azetidine-1-carboxylate
CID 66974099
tert-butyl 3-[3-[(E)-2-(4-chlorophenyl)sulfonylethenyl]azetidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 146198411

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6Z)-9-(4-chlorophenyl)sulfonyl-6-(hydroxymethylidene)-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of tert-butyl (6Z)-9-(4-chlorophenyl)sulfonyl-6-(hydroxymethylidene)-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate (CID 59679502) is tert-butyl (6Z)-9-(4-chlorophenyl)sulfonyl-6-(hydroxymethylidene)-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl (6Z)-9-(4-chlorophenyl)sulfonyl-6-(hydroxymethylidene)-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for tert-butyl (6Z)-9-(4-chlorophenyl)sulfonyl-6-(hydroxymethylidene)-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CC(=O)/C(=C\O)C(C1)N2S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl (6Z)-9-(4-chlorophenyl)sulfonyl-6-(hydroxymethylidene)-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is FZBLMNQKARJMDW-PTNGSMBKSA-N. The full InChI is InChI=1S/C19H23ClN2O6S/c1-19(2,3)28-18(25)21-9-13-8-17(24)15(11-23)16(10-21)22(13)29(26,27)14-6-4-12(20)5-7-14/h4-7,11,13,16,23H,8-10H2,1-3H3/b15-11-.
What are the key properties of tert-butyl (6Z)-9-(4-chlorophenyl)sulfonyl-6-(hydroxymethylidene)-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate?
tert-butyl (6Z)-9-(4-chlorophenyl)sulfonyl-6-(hydroxymethylidene)-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 442.92 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6Z)-9-(4-chlorophenyl)sulfonyl-6-(hydroxymethylidene)-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 59679502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).