cis-tert-butyl (1S,3R)-2,2-dichloro-3-methylcyclopropane-1-carboxylate

C9H14Cl2O2 — CID 102246878

IUPACcis-tert-butyl (1S,3R)-2,2-dichloro-3-methylcyclopropane-1-carboxylate
SMILESC[C@@H]1[C@@H](C(=O)OC(C)(C)C)C1(Cl)Cl
InChIInChI=1S/C9H14Cl2O2/c1-5-6(9(5,10)11)7(12)13-8(2,3)4/h5-6H,1-4H3/t5-,6+/m1/s1
InChIKeyBJHJGWJVMMWZGY-RITPCOANSA-N
MW225.11 g/mol
LogP2.77
Rot. Bonds1

About cis-tert-butyl (1S,3R)-2,2-dichloro-3-methylcyclopropane-1-carboxylate

cis-tert-butyl (1S,3R)-2,2-dichloro-3-methylcyclopropane-1-carboxylate (PubChem CID 102246878) has the molecular formula C9H14Cl2O2 and a molecular weight of 225.11 g/mol. Its IUPAC name is cis-tert-butyl (1S,3R)-2,2-dichloro-3-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-tert-butyl (1S,3R)-2,2-dichloro-3-methylcyclopropane-1-carboxylate
PubChem CID102246878
Molecular FormulaC9H14Cl2O2
Molecular Weight225.11 g/mol
Exact Mass224.04
IUPAC Namecis-tert-butyl (1S,3R)-2,2-dichloro-3-methylcyclopropane-1-carboxylate
SMILESC[C@@H]1[C@@H](C(=O)OC(C)(C)C)C1(Cl)Cl
InChIInChI=1S/C9H14Cl2O2/c1-5-6(9(5,10)11)7(12)13-8(2,3)4/h5-6H,1-4H3/t5-,6+/m1/s1
InChIKeyBJHJGWJVMMWZGY-RITPCOANSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.11
LogP ≤ 52.77
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 (1R)-2,2-dichlorocyclopropane-1-carboxylate
CID 7003899
tert-butyl 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate
CID 2780298
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 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 23073800
tert-butyl 2,2-dichloro-3,3-diethylcyclopropane-1-carboxylate
CID 21417878
tert-butyl 3-acetyloxy-2,2-dimethylcyclopropane-1-carboxylate
CID 139889585
tert-butyl 2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate
CID 11521335
tert-butyl (2R)-3,3-dimethylaziridine-2-carboxylate
CID 124671307
tert-butyl 3-(2,2-dichloroethenyl)-2,2-diethylcyclopropane-1-carboxylate
CID 139826731
tert-butyl cyclopropanecarboxylate
CID 157212632

Frequently Asked Questions

What is the IUPAC name of cis-tert-butyl (1S,3R)-2,2-dichloro-3-methylcyclopropane-1-carboxylate?
The IUPAC name of cis-tert-butyl (1S,3R)-2,2-dichloro-3-methylcyclopropane-1-carboxylate (CID 102246878) is cis-tert-butyl (1S,3R)-2,2-dichloro-3-methylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-tert-butyl (1S,3R)-2,2-dichloro-3-methylcyclopropane-1-carboxylate?
The canonical SMILES for cis-tert-butyl (1S,3R)-2,2-dichloro-3-methylcyclopropane-1-carboxylate is C[C@@H]1[C@@H](C(=O)OC(C)(C)C)C1(Cl)Cl.
What is the InChIKey of cis-tert-butyl (1S,3R)-2,2-dichloro-3-methylcyclopropane-1-carboxylate?
The InChIKey is BJHJGWJVMMWZGY-RITPCOANSA-N. The full InChI is InChI=1S/C9H14Cl2O2/c1-5-6(9(5,10)11)7(12)13-8(2,3)4/h5-6H,1-4H3/t5-,6+/m1/s1.
What are the key properties of cis-tert-butyl (1S,3R)-2,2-dichloro-3-methylcyclopropane-1-carboxylate?
cis-tert-butyl (1S,3R)-2,2-dichloro-3-methylcyclopropane-1-carboxylate has a molecular weight of 225.11 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-tert-butyl (1S,3R)-2,2-dichloro-3-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 102246878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).