tert-butyl 3,9-diazabicyclo[4.2.1]nonane-3-carboxylate;4-methylbenzenesulfonic acid

C19H30N2O5S — CID 138393747

IUPACtert-butyl 3,9-diazabicyclo[4.2.1]nonane-3-carboxylate;4-methylbenzenesulfonic acid
SMILESCC(C)(C)OC(=O)N1CCC2CCC(C1)N2.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C12H22N2O2.C7H8O3S/c1-12(2,3)16-11(15)14-7-6-9-4-5-10(8-14)13-9;1-6-2-4-7(5-3-6)11(8,9)10/h9-10,13H,4-8H2,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyNELKPJQSKRXRPK-UHFFFAOYSA-N
MW398.53 g/mol
LogP2.99
Rot. Bonds1

About tert-butyl 3,9-diazabicyclo[4.2.1]nonane-3-carboxylate;4-methylbenzenesulfonic acid

tert-butyl 3,9-diazabicyclo[4.2.1]nonane-3-carboxylate;4-methylbenzenesulfonic acid (PubChem CID 138393747) has the molecular formula C19H30N2O5S and a molecular weight of 398.53 g/mol. Its IUPAC name is tert-butyl 3,9-diazabicyclo[4.2.1]nonane-3-carboxylate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Nametert-butyl 3,9-diazabicyclo[4.2.1]nonane-3-carboxylate;4-methylbenzenesulfonic acid
PubChem CID138393747
Molecular FormulaC19H30N2O5S
Molecular Weight398.53 g/mol
Exact Mass398.19
IUPAC Nametert-butyl 3,9-diazabicyclo[4.2.1]nonane-3-carboxylate;4-methylbenzenesulfonic acid
SMILESCC(C)(C)OC(=O)N1CCC2CCC(C1)N2.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C12H22N2O2.C7H8O3S/c1-12(2,3)16-11(15)14-7-6-9-4-5-10(8-14)13-9;1-6-2-4-7(5-3-6)11(8,9)10/h9-10,13H,4-8H2,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyNELKPJQSKRXRPK-UHFFFAOYSA-N
XLogP2.99
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 18545173
tert-butyl (1S,6S)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 98052851
tert-butyl (3R,4R)-3,4-bis-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 125180404
tert-butyl (5S)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 167310373
tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane
CID 168903998
tert-butyl (3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86327892
tert-butyl (4S)-3-methoxy-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
CID 89063589
tert-butyl 3-[4-[(4-methylphenyl)sulfonylamino]phenyl]piperidine-1-carboxylate
CID 169370645
tert-butyl 3-[1-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate
CID 123934090
tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
CID 72660054
tert-butyl (3S)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 71317215
tert-butyl (4R)-4-(4-methylphenyl)sulfonyloxyazepane-1-carboxylate
CID 129258854

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,9-diazabicyclo[4.2.1]nonane-3-carboxylate;4-methylbenzenesulfonic acid?
The IUPAC name of tert-butyl 3,9-diazabicyclo[4.2.1]nonane-3-carboxylate;4-methylbenzenesulfonic acid (CID 138393747) is tert-butyl 3,9-diazabicyclo[4.2.1]nonane-3-carboxylate;4-methylbenzenesulfonic acid.
What is the SMILES notation for tert-butyl 3,9-diazabicyclo[4.2.1]nonane-3-carboxylate;4-methylbenzenesulfonic acid?
The canonical SMILES for tert-butyl 3,9-diazabicyclo[4.2.1]nonane-3-carboxylate;4-methylbenzenesulfonic acid is CC(C)(C)OC(=O)N1CCC2CCC(C1)N2.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of tert-butyl 3,9-diazabicyclo[4.2.1]nonane-3-carboxylate;4-methylbenzenesulfonic acid?
The InChIKey is NELKPJQSKRXRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2.C7H8O3S/c1-12(2,3)16-11(15)14-7-6-9-4-5-10(8-14)13-9;1-6-2-4-7(5-3-6)11(8,9)10/h9-10,13H,4-8H2,1-3H3;2-5H,1H3,(H,8,9,10).
What are the key properties of tert-butyl 3,9-diazabicyclo[4.2.1]nonane-3-carboxylate;4-methylbenzenesulfonic acid?
tert-butyl 3,9-diazabicyclo[4.2.1]nonane-3-carboxylate;4-methylbenzenesulfonic acid has a molecular weight of 398.53 g/mol, XLogP of 2.99, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,9-diazabicyclo[4.2.1]nonane-3-carboxylate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 138393747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).