tert-butyl 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate

C10H16Cl2O2 — CID 2780298

IUPACtert-butyl 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1C(C)(C)C1(Cl)Cl
InChIInChI=1S/C10H16Cl2O2/c1-8(2,3)14-7(13)6-9(4,5)10(6,11)12/h6H,1-5H3
InChIKeyLNEFGAYKTMMXDW-UHFFFAOYSA-N
MW239.14 g/mol
LogP3.16
Rot. Bonds1

About tert-butyl 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate

tert-butyl 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate (PubChem CID 2780298) has the molecular formula C10H16Cl2O2 and a molecular weight of 239.14 g/mol. Its IUPAC name is tert-butyl 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate
PubChem CID2780298
Molecular FormulaC10H16Cl2O2
Molecular Weight239.14 g/mol
Exact Mass238.05
IUPAC Nametert-butyl 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1C(C)(C)C1(Cl)Cl
InChIInChI=1S/C10H16Cl2O2/c1-8(2,3)14-7(13)6-9(4,5)10(6,11)12/h6H,1-5H3
InChIKeyLNEFGAYKTMMXDW-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.14
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2,2-dichloro-3,3-diethylcyclopropane-1-carboxylate
CID 21417878
tert-butyl (1R)-2,2-dichlorocyclopropane-1-carboxylate
CID 7003899
cis-tert-butyl (1S,3R)-2,2-dichloro-3-methylcyclopropane-1-carboxylate
CID 102246878
tert-butyl (2R)-3,3-dimethylaziridine-2-carboxylate
CID 124671307
ditert-butyl 1-chlorocyclopropane-1,2-dicarboxylate
CID 23158970
cis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
CID 13041627
2-O-tert-butyl 1-O-methyl 3,3-dimethylcyclopropane-1,2-dicarboxylate
CID 13041622
tert-butyl cyclopropanecarboxylate
CID 157212632
(4R,5R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxolane-4-carboxylic acid
CID 122670301
tert-butyl 2-acetyl-2-methylcyclopropane-1-carboxylate
CID 59593712
tert-butyl 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 23073800
cis-tert-butyl (1S,3S)-2,2-dichloro-3-methyl-1-methylsulfanylcyclopropane-1-carboxylate
CID 117063224

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate?
The IUPAC name of tert-butyl 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate (CID 2780298) is tert-butyl 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for tert-butyl 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for tert-butyl 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate is CC(C)(C)OC(=O)C1C(C)(C)C1(Cl)Cl.
What is the InChIKey of tert-butyl 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate?
The InChIKey is LNEFGAYKTMMXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16Cl2O2/c1-8(2,3)14-7(13)6-9(4,5)10(6,11)12/h6H,1-5H3.
What are the key properties of tert-butyl 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate?
tert-butyl 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate has a molecular weight of 239.14 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 2780298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).