7-O-tert-butyl 1-O-(chloromethyl) 7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate

C13H20ClNO4 — CID 165439001

IUPAC7-O-tert-butyl 1-O-(chloromethyl) 7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1(C(=O)OCCl)CC2
InChIInChI=1S/C13H20ClNO4/c1-12(2,3)19-11(17)15-9-4-6-13(15,7-5-9)10(16)18-8-14/h9H,4-8H2,1-3H3
InChIKeyONWRARPLYDICJX-UHFFFAOYSA-N
MW289.76 g/mol
LogP2.66
Rot. Bonds2

About 7-O-tert-butyl 1-O-(chloromethyl) 7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate

7-O-tert-butyl 1-O-(chloromethyl) 7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate (PubChem CID 165439001) has the molecular formula C13H20ClNO4 and a molecular weight of 289.76 g/mol. Its IUPAC name is 7-O-tert-butyl 1-O-(chloromethyl) 7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 1-O-(chloromethyl) 7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate
PubChem CID165439001
Molecular FormulaC13H20ClNO4
Molecular Weight289.76 g/mol
Exact Mass289.11
IUPAC Name7-O-tert-butyl 1-O-(chloromethyl) 7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1(C(=O)OCCl)CC2
InChIInChI=1S/C13H20ClNO4/c1-12(2,3)19-11(17)15-9-4-6-13(15,7-5-9)10(16)18-8-14/h9H,4-8H2,1-3H3
InChIKeyONWRARPLYDICJX-UHFFFAOYSA-N
XLogP2.66
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 ≤ 52.66
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

1-O-tert-butyl 2-O-(chloromethyl) (2S)-azetidine-1,2-dicarboxylate
CID 171393356
tert-butyl 1-benzoyl-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 67286302
2-O-tert-butyl 3a-O-(chloromethyl) (3aR,6aR)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxylate
CID 165440450
2-O-tert-butyl 6-O-(chloromethyl) 6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 165440416
1-O'-tert-butyl 1-O-(chloromethyl) cyclopropane-1,1-dicarboxylate
CID 155592238
tert-butyl 1-(1-hydroxy-2-methylpropan-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67328727
2-(hydroxymethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 90318891
chloromethyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropane-1-carboxylate
CID 158776488
1-O-tert-butyl 3-O-(chloromethyl) 3-ethylpyrrolidine-1,3-dicarboxylate
CID 165439576
chloromethyl 1-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutane-1-carboxylate
CID 165439687
tert-butyl 1-pyrrolidin-2-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 165341180
tert-butyl 6-(aminomethyl)-5-azaspiro[3.4]octane-5-carboxylate
CID 155820435

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 1-O-(chloromethyl) 7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate?
The IUPAC name of 7-O-tert-butyl 1-O-(chloromethyl) 7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate (CID 165439001) is 7-O-tert-butyl 1-O-(chloromethyl) 7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate.
What is the SMILES notation for 7-O-tert-butyl 1-O-(chloromethyl) 7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate?
The canonical SMILES for 7-O-tert-butyl 1-O-(chloromethyl) 7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate is CC(C)(C)OC(=O)N1C2CCC1(C(=O)OCCl)CC2.
What is the InChIKey of 7-O-tert-butyl 1-O-(chloromethyl) 7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate?
The InChIKey is ONWRARPLYDICJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO4/c1-12(2,3)19-11(17)15-9-4-6-13(15,7-5-9)10(16)18-8-14/h9H,4-8H2,1-3H3.
What are the key properties of 7-O-tert-butyl 1-O-(chloromethyl) 7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate?
7-O-tert-butyl 1-O-(chloromethyl) 7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate has a molecular weight of 289.76 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 1-O-(chloromethyl) 7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate is sourced from PubChem (CID 165439001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).