2-O-tert-butyl 5-O-(chloromethyl) 2-azabicyclo[2.2.1]heptane-2,5-dicarboxylate

C13H20ClNO4 — CID 165438874

IUPAC2-O-tert-butyl 5-O-(chloromethyl) 2-azabicyclo[2.2.1]heptane-2,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CC2C(=O)OCCl
InChIInChI=1S/C13H20ClNO4/c1-13(2,3)19-12(17)15-6-8-4-9(15)5-10(8)11(16)18-7-14/h8-10H,4-7H2,1-3H3
InChIKeyYZSKJOIFYSGOGX-UHFFFAOYSA-N
MW289.76 g/mol
LogP2.37
Rot. Bonds2

About 2-O-tert-butyl 5-O-(chloromethyl) 2-azabicyclo[2.2.1]heptane-2,5-dicarboxylate

2-O-tert-butyl 5-O-(chloromethyl) 2-azabicyclo[2.2.1]heptane-2,5-dicarboxylate (PubChem CID 165438874) has the molecular formula C13H20ClNO4 and a molecular weight of 289.76 g/mol. Its IUPAC name is 2-O-tert-butyl 5-O-(chloromethyl) 2-azabicyclo[2.2.1]heptane-2,5-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 5-O-(chloromethyl) 2-azabicyclo[2.2.1]heptane-2,5-dicarboxylate
PubChem CID165438874
Molecular FormulaC13H20ClNO4
Molecular Weight289.76 g/mol
Exact Mass289.11
IUPAC Name2-O-tert-butyl 5-O-(chloromethyl) 2-azabicyclo[2.2.1]heptane-2,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CC2C(=O)OCCl
InChIInChI=1S/C13H20ClNO4/c1-13(2,3)19-12(17)15-6-8-4-9(15)5-10(8)11(16)18-7-14/h8-10H,4-7H2,1-3H3
InChIKeyYZSKJOIFYSGOGX-UHFFFAOYSA-N
XLogP2.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (1S,4S,5S)-5-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 28820406
tert-butyl 5-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 118798039
2-O-tert-butyl 5-O-(chloromethyl) 2-azabicyclo[2.1.0]pentane-2,5-dicarboxylate
CID 165439812
1-O-tert-butyl 2-O-(chloromethyl) (2S)-azetidine-1,2-dicarboxylate
CID 171393356
tert-butyl (4R)-5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 131091392
tert-butyl 5-carbonochloridoyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 142456340
tert-butyl 2-(chloromethyl)aziridine-1-carboxylate
CID 170382164
1-O-tert-butyl 4-O-(chloromethyl) (2R,4S)-2-methylpiperidine-1,4-dicarboxylate
CID 165438815
3-O-tert-butyl 4-O-(chloromethyl) 1,3-thiazolidine-3,4-dicarboxylate
CID 85120063
tert-butyl 2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate
CID 16638717
1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate
CID 91654881
tert-butyl (1S,4S,5R)-5-iodo-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 166052552

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 5-O-(chloromethyl) 2-azabicyclo[2.2.1]heptane-2,5-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 5-O-(chloromethyl) 2-azabicyclo[2.2.1]heptane-2,5-dicarboxylate (CID 165438874) is 2-O-tert-butyl 5-O-(chloromethyl) 2-azabicyclo[2.2.1]heptane-2,5-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 5-O-(chloromethyl) 2-azabicyclo[2.2.1]heptane-2,5-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 5-O-(chloromethyl) 2-azabicyclo[2.2.1]heptane-2,5-dicarboxylate is CC(C)(C)OC(=O)N1CC2CC1CC2C(=O)OCCl.
What is the InChIKey of 2-O-tert-butyl 5-O-(chloromethyl) 2-azabicyclo[2.2.1]heptane-2,5-dicarboxylate?
The InChIKey is YZSKJOIFYSGOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO4/c1-13(2,3)19-12(17)15-6-8-4-9(15)5-10(8)11(16)18-7-14/h8-10H,4-7H2,1-3H3.
What are the key properties of 2-O-tert-butyl 5-O-(chloromethyl) 2-azabicyclo[2.2.1]heptane-2,5-dicarboxylate?
2-O-tert-butyl 5-O-(chloromethyl) 2-azabicyclo[2.2.1]heptane-2,5-dicarboxylate has a molecular weight of 289.76 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 5-O-(chloromethyl) 2-azabicyclo[2.2.1]heptane-2,5-dicarboxylate is sourced from PubChem (CID 165438874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).