tert-butyl (1S,5R)-3-(2-chloroacetyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate

C13H21ClN2O3 — CID 166056785

IUPACtert-butyl (1S,5R)-3-(2-chloroacetyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1CN(C(=O)CCl)C2
InChIInChI=1S/C13H21ClN2O3/c1-13(2,3)19-12(18)16-7-9-4-10(16)8-15(6-9)11(17)5-14/h9-10H,4-8H2,1-3H3/t9-,10+/m0/s1
InChIKeyJYZMIICDBIGEPT-VHSXEESVSA-N
MW288.77 g/mol
LogP1.69
Rot. Bonds1

About tert-butyl (1S,5R)-3-(2-chloroacetyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate

tert-butyl (1S,5R)-3-(2-chloroacetyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate (PubChem CID 166056785) has the molecular formula C13H21ClN2O3 and a molecular weight of 288.77 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-(2-chloroacetyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-3-(2-chloroacetyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
PubChem CID166056785
Molecular FormulaC13H21ClN2O3
Molecular Weight288.77 g/mol
Exact Mass288.12
IUPAC Nametert-butyl (1S,5R)-3-(2-chloroacetyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1CN(C(=O)CCl)C2
InChIInChI=1S/C13H21ClN2O3/c1-13(2,3)19-12(18)16-7-9-4-10(16)8-15(6-9)11(17)5-14/h9-10H,4-8H2,1-3H3/t9-,10+/m0/s1
InChIKeyJYZMIICDBIGEPT-VHSXEESVSA-N
XLogP1.69
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.77
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (1S,5R)-3-(2-chloroacetyl)-3,6-diazabicyclo[3.2.1]octane-6-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 3-[(2R)-butan-2-yl]-3,6-diazabicyclo[3.2.1]octane-6-carboxylate;ethane
CID 143611070
2-chloro-1-[7-(2-chloroacetyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone
CID 15535051
tert-butyl 5-carbonochloridoyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 142456340
tert-butyl (1S,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 98051561
tert-butyl 3,8-diazabicyclo[4.2.1]nonane-8-carboxylate
CID 134513947
tert-butyl (1S,5R)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
CID 75534864
tert-butyl 2-(chloromethyl)aziridine-1-carboxylate
CID 170382164
tert-butyl (1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 11435798
tert-butyl 3-propanoyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 69445076
tert-butyl (1R,5R)-3,9-diazabicyclo[3.3.2]decane-9-carboxylate
CID 75360755
tert-butyl (1R,5R)-7-(hydroxymethyl)-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 170075586
2-O-tert-butyl 5-O-(chloromethyl) 2-azabicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 165438874

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-(2-chloroacetyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-3-(2-chloroacetyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate (CID 166056785) is tert-butyl (1S,5R)-3-(2-chloroacetyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-3-(2-chloroacetyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-3-(2-chloroacetyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1CN(C(=O)CCl)C2.
What is the InChIKey of tert-butyl (1S,5R)-3-(2-chloroacetyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate?
The InChIKey is JYZMIICDBIGEPT-VHSXEESVSA-N. The full InChI is InChI=1S/C13H21ClN2O3/c1-13(2,3)19-12(18)16-7-9-4-10(16)8-15(6-9)11(17)5-14/h9-10H,4-8H2,1-3H3/t9-,10+/m0/s1.
What are the key properties of tert-butyl (1S,5R)-3-(2-chloroacetyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate?
tert-butyl (1S,5R)-3-(2-chloroacetyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate has a molecular weight of 288.77 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-3-(2-chloroacetyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate is sourced from PubChem (CID 166056785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).