4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butyl 4-methylbenzenesulfonate

C21H29NO5S — CID 14649069

IUPAC4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCN2C(=O)C3CCC(C)(C2=O)C3(C)C)cc1
InChIInChI=1S/C21H29NO5S/c1-15-7-9-16(10-8-15)28(25,26)27-14-6-5-13-22-18(23)17-11-12-21(4,19(22)24)20(17,2)3/h7-10,17H,5-6,11-14H2,1-4H3
InChIKeyUBQOKGDSKOVJSB-UHFFFAOYSA-N
MW407.53 g/mol
LogP3.29
Rot. Bonds7

About 4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butyl 4-methylbenzenesulfonate

4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butyl 4-methylbenzenesulfonate (PubChem CID 14649069) has the molecular formula C21H29NO5S and a molecular weight of 407.53 g/mol. Its IUPAC name is 4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butyl 4-methylbenzenesulfonate
PubChem CID14649069
Molecular FormulaC21H29NO5S
Molecular Weight407.53 g/mol
Exact Mass407.18
IUPAC Name4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCN2C(=O)C3CCC(C)(C2=O)C3(C)C)cc1
InChIInChI=1S/C21H29NO5S/c1-15-7-9-16(10-8-15)28(25,26)27-14-6-5-13-22-18(23)17-11-12-21(4,19(22)24)20(17,2)3/h7-10,17H,5-6,11-14H2,1-4H3
InChIKeyUBQOKGDSKOVJSB-UHFFFAOYSA-N
XLogP3.29
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

N-(2-methylphenyl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide
CID 19241711
CID 59014857
CID 59014857
4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
CID 139845239
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
9-(4-methylphenyl)sulfonyloxynonanoic acid
CID 167464565
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
7-cyclohexylheptyl 4-methylbenzenesulfonate
CID 134943584
trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium
CID 131715731
(5-ethyl-5-methylheptyl) 4-methylbenzenesulfonate
CID 20578043
4-(4-methylphenyl)sulfonyloxybutyl propanoate
CID 88500429
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686

Frequently Asked Questions

What is the IUPAC name of 4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butyl 4-methylbenzenesulfonate?
The IUPAC name of 4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butyl 4-methylbenzenesulfonate (CID 14649069) is 4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butyl 4-methylbenzenesulfonate.
What is the SMILES notation for 4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butyl 4-methylbenzenesulfonate?
The canonical SMILES for 4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCN2C(=O)C3CCC(C)(C2=O)C3(C)C)cc1.
What is the InChIKey of 4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butyl 4-methylbenzenesulfonate?
The InChIKey is UBQOKGDSKOVJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO5S/c1-15-7-9-16(10-8-15)28(25,26)27-14-6-5-13-22-18(23)17-11-12-21(4,19(22)24)20(17,2)3/h7-10,17H,5-6,11-14H2,1-4H3.
What are the key properties of 4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butyl 4-methylbenzenesulfonate?
4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butyl 4-methylbenzenesulfonate has a molecular weight of 407.53 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butyl 4-methylbenzenesulfonate is sourced from PubChem (CID 14649069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).