tert-butyl 1-[1-(3,4-dichlorophenyl)-2-methyl-1-oxopropan-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C22H29Cl2NO3 — CID 67329492

IUPACtert-butyl 1-[1-(3,4-dichlorophenyl)-2-methyl-1-oxopropan-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1(C(C)(C)C(=O)c1ccc(Cl)c(Cl)c1)CC2
InChIInChI=1S/C22H29Cl2NO3/c1-20(2,3)28-19(27)25-15-7-6-11-22(25,12-10-15)21(4,5)18(26)14-8-9-16(23)17(24)13-14/h8-9,13,15H,6-7,10-12H2,1-5H3
InChIKeyBIKSYLNKIRUXGI-UHFFFAOYSA-N
MW426.38 g/mol
LogP6.52
Rot. Bonds3

About tert-butyl 1-[1-(3,4-dichlorophenyl)-2-methyl-1-oxopropan-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 1-[1-(3,4-dichlorophenyl)-2-methyl-1-oxopropan-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 67329492) has the molecular formula C22H29Cl2NO3 and a molecular weight of 426.38 g/mol. Its IUPAC name is tert-butyl 1-[1-(3,4-dichlorophenyl)-2-methyl-1-oxopropan-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[1-(3,4-dichlorophenyl)-2-methyl-1-oxopropan-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID67329492
Molecular FormulaC22H29Cl2NO3
Molecular Weight426.38 g/mol
Exact Mass425.15
IUPAC Nametert-butyl 1-[1-(3,4-dichlorophenyl)-2-methyl-1-oxopropan-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1(C(C)(C)C(=O)c1ccc(Cl)c(Cl)c1)CC2
InChIInChI=1S/C22H29Cl2NO3/c1-20(2,3)28-19(27)25-15-7-6-11-22(25,12-10-15)21(4,5)18(26)14-8-9-16(23)17(24)13-14/h8-9,13,15H,6-7,10-12H2,1-5H3
InChIKeyBIKSYLNKIRUXGI-UHFFFAOYSA-N
XLogP6.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.38
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 1-[1-(3,4-dichlorophenyl)-2-methyl-1-oxopropan-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 1-(1-hydroxy-2-methylpropan-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67328727
tert-butyl 1-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 140989394
(6-chloropyrimidin-4-yl) 1-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboperoxoate
CID 123347590
tert-butyl 1-benzoyl-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 67286302
tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557
tert-butyl 1-(3-aminophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 154484935
tert-butyl 3-[1-(3,4-dichlorophenyl)cyclopentyl]-2-oxopyrrolidine-1-carboxylate
CID 76685501
tert-butyl (1R,5S)-1-pyridin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 10684785
tert-butyl 4-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]piperazine-1-carboxylate
CID 55634686
tert-butyl 1-[(2-bromo-5-chlorophenyl)carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 90777564
tert-butyl 3-(3,4-dichlorophenyl)-3-formylpiperidine-1-carboxylate
CID 87531508
tert-butyl 5-[2-(3,4-dichlorophenyl)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 164861803

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[1-(3,4-dichlorophenyl)-2-methyl-1-oxopropan-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 1-[1-(3,4-dichlorophenyl)-2-methyl-1-oxopropan-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 67329492) is tert-butyl 1-[1-(3,4-dichlorophenyl)-2-methyl-1-oxopropan-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 1-[1-(3,4-dichlorophenyl)-2-methyl-1-oxopropan-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 1-[1-(3,4-dichlorophenyl)-2-methyl-1-oxopropan-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCCC1(C(C)(C)C(=O)c1ccc(Cl)c(Cl)c1)CC2.
What is the InChIKey of tert-butyl 1-[1-(3,4-dichlorophenyl)-2-methyl-1-oxopropan-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is BIKSYLNKIRUXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29Cl2NO3/c1-20(2,3)28-19(27)25-15-7-6-11-22(25,12-10-15)21(4,5)18(26)14-8-9-16(23)17(24)13-14/h8-9,13,15H,6-7,10-12H2,1-5H3.
What are the key properties of tert-butyl 1-[1-(3,4-dichlorophenyl)-2-methyl-1-oxopropan-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 1-[1-(3,4-dichlorophenyl)-2-methyl-1-oxopropan-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 426.38 g/mol, XLogP of 6.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[1-(3,4-dichlorophenyl)-2-methyl-1-oxopropan-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 67329492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).