1-O'-tert-butyl 1-O-(chloromethyl) cyclopropane-1,1-dicarboxylate

C10H15ClO4 — CID 155592238

IUPAC1-O'-tert-butyl 1-O-(chloromethyl) cyclopropane-1,1-dicarboxylate
SMILESCC(C)(C)OC(=O)C1(C(=O)OCCl)CC1
InChIInChI=1S/C10H15ClO4/c1-9(2,3)15-8(13)10(4-5-10)7(12)14-6-11/h4-6H2,1-3H3
InChIKeyWBJNLJXNKSZISX-UHFFFAOYSA-N
MW234.68 g/mol
LogP1.85
Rot. Bonds3

About 1-O'-tert-butyl 1-O-(chloromethyl) cyclopropane-1,1-dicarboxylate

1-O'-tert-butyl 1-O-(chloromethyl) cyclopropane-1,1-dicarboxylate (PubChem CID 155592238) has the molecular formula C10H15ClO4 and a molecular weight of 234.68 g/mol. Its IUPAC name is 1-O'-tert-butyl 1-O-(chloromethyl) cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Name1-O'-tert-butyl 1-O-(chloromethyl) cyclopropane-1,1-dicarboxylate
PubChem CID155592238
Molecular FormulaC10H15ClO4
Molecular Weight234.68 g/mol
Exact Mass234.07
IUPAC Name1-O'-tert-butyl 1-O-(chloromethyl) cyclopropane-1,1-dicarboxylate
SMILESCC(C)(C)OC(=O)C1(C(=O)OCCl)CC1
InChIInChI=1S/C10H15ClO4/c1-9(2,3)15-8(13)10(4-5-10)7(12)14-6-11/h4-6H2,1-3H3
InChIKeyWBJNLJXNKSZISX-UHFFFAOYSA-N
XLogP1.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.68
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

chloromethyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropane-1-carboxylate
CID 158776488
chloromethyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate
CID 158639517
7-O-tert-butyl 1-O-(chloromethyl) 7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate
CID 165439001
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
chloromethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpiperidine-4-carboxylate
CID 165440847
ditert-butyl 3-(bromomethyl)cyclobutane-1,1-dicarboxylate
CID 151367160
2-O-tert-butyl 3a-O-(chloromethyl) (3aR,6aR)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxylate
CID 165440450
chloromethyl 3-ethoxy-2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 165439282
tert-butyl 1-acetylcyclopentane-1-carboxylate;1,4-dibromobutane
CID 159278524
chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate
CID 165438952
tert-butyl 1-hydroxycyclopentane-1-carboxylate
CID 86626433

Frequently Asked Questions

What is the IUPAC name of 1-O'-tert-butyl 1-O-(chloromethyl) cyclopropane-1,1-dicarboxylate?
The IUPAC name of 1-O'-tert-butyl 1-O-(chloromethyl) cyclopropane-1,1-dicarboxylate (CID 155592238) is 1-O'-tert-butyl 1-O-(chloromethyl) cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for 1-O'-tert-butyl 1-O-(chloromethyl) cyclopropane-1,1-dicarboxylate?
The canonical SMILES for 1-O'-tert-butyl 1-O-(chloromethyl) cyclopropane-1,1-dicarboxylate is CC(C)(C)OC(=O)C1(C(=O)OCCl)CC1.
What is the InChIKey of 1-O'-tert-butyl 1-O-(chloromethyl) cyclopropane-1,1-dicarboxylate?
The InChIKey is WBJNLJXNKSZISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClO4/c1-9(2,3)15-8(13)10(4-5-10)7(12)14-6-11/h4-6H2,1-3H3.
What are the key properties of 1-O'-tert-butyl 1-O-(chloromethyl) cyclopropane-1,1-dicarboxylate?
1-O'-tert-butyl 1-O-(chloromethyl) cyclopropane-1,1-dicarboxylate has a molecular weight of 234.68 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O'-tert-butyl 1-O-(chloromethyl) cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 155592238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).