butyl 2-hydroxy-3-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-7-carboxylate

C18H25NO5S — CID 138473341

IUPACbutyl 2-hydroxy-3-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCCCCOC(=O)N1C2CCC1C(S(=O)(=O)c1ccc(C)cc1)C2O
InChIInChI=1S/C18H25NO5S/c1-3-4-11-24-18(21)19-14-9-10-15(19)17(16(14)20)25(22,23)13-7-5-12(2)6-8-13/h5-8,14-17,20H,3-4,9-11H2,1-2H3
InChIKeyBUSONZQAXZJZGJ-UHFFFAOYSA-N
MW367.47 g/mol
LogP2.28
Rot. Bonds5

About butyl 2-hydroxy-3-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-7-carboxylate

butyl 2-hydroxy-3-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 138473341) has the molecular formula C18H25NO5S and a molecular weight of 367.47 g/mol. Its IUPAC name is butyl 2-hydroxy-3-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Namebutyl 2-hydroxy-3-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID138473341
Molecular FormulaC18H25NO5S
Molecular Weight367.47 g/mol
Exact Mass367.15
IUPAC Namebutyl 2-hydroxy-3-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCCCCOC(=O)N1C2CCC1C(S(=O)(=O)c1ccc(C)cc1)C2O
InChIInChI=1S/C18H25NO5S/c1-3-4-11-24-18(21)19-14-9-10-15(19)17(16(14)20)25(22,23)13-7-5-12(2)6-8-13/h5-8,14-17,20H,3-4,9-11H2,1-2H3
InChIKeyBUSONZQAXZJZGJ-UHFFFAOYSA-N
XLogP2.28
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-hydroxy-3-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of butyl 2-hydroxy-3-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 138473341) is butyl 2-hydroxy-3-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for butyl 2-hydroxy-3-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for butyl 2-hydroxy-3-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-7-carboxylate is CCCCOC(=O)N1C2CCC1C(S(=O)(=O)c1ccc(C)cc1)C2O.
What is the InChIKey of butyl 2-hydroxy-3-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is BUSONZQAXZJZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5S/c1-3-4-11-24-18(21)19-14-9-10-15(19)17(16(14)20)25(22,23)13-7-5-12(2)6-8-13/h5-8,14-17,20H,3-4,9-11H2,1-2H3.
What are the key properties of butyl 2-hydroxy-3-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-7-carboxylate?
butyl 2-hydroxy-3-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 367.47 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-hydroxy-3-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 138473341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).