8-azabicyclo[3.2.1]octan-3-one;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;dichloromethane;hydrochloride

C20H33Cl3N2O4 — CID 158829702

IUPAC8-azabicyclo[3.2.1]octan-3-one;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;dichloromethane;hydrochloride
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(=O)C2.Cl.ClCCl.O=C1CC2CCC(C1)N2
InChIInChI=1S/C12H19NO3.C7H11NO.CH2Cl2.ClH/c1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8;9-7-3-5-1-2-6(4-7)8-5;2-1-3;/h8-9H,4-7H2,1-3H3;5-6,8H,1-4H2;1H2;1H
InChIKeyJNITXEIRBPXRLP-UHFFFAOYSA-N
MW471.85 g/mol
LogP4.43
Rot. Bonds

About 8-azabicyclo[3.2.1]octan-3-one;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;dichloromethane;hydrochloride

8-azabicyclo[3.2.1]octan-3-one;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;dichloromethane;hydrochloride (PubChem CID 158829702) has the molecular formula C20H33Cl3N2O4 and a molecular weight of 471.85 g/mol. Its IUPAC name is 8-azabicyclo[3.2.1]octan-3-one;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;dichloromethane;hydrochloride.

Molecular Properties

Compound Name8-azabicyclo[3.2.1]octan-3-one;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;dichloromethane;hydrochloride
PubChem CID158829702
Molecular FormulaC20H33Cl3N2O4
Molecular Weight471.85 g/mol
Exact Mass470.15
IUPAC Name8-azabicyclo[3.2.1]octan-3-one;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;dichloromethane;hydrochloride
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(=O)C2.Cl.ClCCl.O=C1CC2CCC(C1)N2
InChIInChI=1S/C12H19NO3.C7H11NO.CH2Cl2.ClH/c1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8;9-7-3-5-1-2-6(4-7)8-5;2-1-3;/h8-9H,4-7H2,1-3H3;5-6,8H,1-4H2;1H2;1H
InChIKeyJNITXEIRBPXRLP-UHFFFAOYSA-N
XLogP4.43
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.85
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (1S,5S)-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 86811260
tert-butyl 7-oxo-3-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate;3-thia-9-azabicyclo[3.3.1]nonan-7-one
CID 161046627
tert-butyl 3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;trihydrochloride
CID 165084939
tert-butyl 3-oxo-10-azabicyclo[4.3.1]decane-10-carboxylate
CID 171937042
tert-butyl (1R,5S)-3-methylidene-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97267889
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane
CID 168903998
tert-butyl (5S)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 167310373
tert-butyl 3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane
CID 171827432
tert-butyl (1R,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043302
tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxalic acid
CID 175718664
tert-butyl (1R)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
CID 118214329

Frequently Asked Questions

What is the IUPAC name of 8-azabicyclo[3.2.1]octan-3-one;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;dichloromethane;hydrochloride?
The IUPAC name of 8-azabicyclo[3.2.1]octan-3-one;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;dichloromethane;hydrochloride (CID 158829702) is 8-azabicyclo[3.2.1]octan-3-one;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;dichloromethane;hydrochloride.
What is the SMILES notation for 8-azabicyclo[3.2.1]octan-3-one;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;dichloromethane;hydrochloride?
The canonical SMILES for 8-azabicyclo[3.2.1]octan-3-one;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;dichloromethane;hydrochloride is CC(C)(C)OC(=O)N1C2CCC1CC(=O)C2.Cl.ClCCl.O=C1CC2CCC(C1)N2.
What is the InChIKey of 8-azabicyclo[3.2.1]octan-3-one;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;dichloromethane;hydrochloride?
The InChIKey is JNITXEIRBPXRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3.C7H11NO.CH2Cl2.ClH/c1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8;9-7-3-5-1-2-6(4-7)8-5;2-1-3;/h8-9H,4-7H2,1-3H3;5-6,8H,1-4H2;1H2;1H.
What are the key properties of 8-azabicyclo[3.2.1]octan-3-one;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;dichloromethane;hydrochloride?
8-azabicyclo[3.2.1]octan-3-one;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;dichloromethane;hydrochloride has a molecular weight of 471.85 g/mol, XLogP of 4.43, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-azabicyclo[3.2.1]octan-3-one;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;dichloromethane;hydrochloride is sourced from PubChem (CID 158829702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).