dimethyl (1S,2R,3R,4R)-3,4-bis(chloromethyl)cyclobutane-1,2-dicarboxylate

C10H14Cl2O4 — CID 11265664

IUPACdimethyl (1S,2R,3R,4R)-3,4-bis(chloromethyl)cyclobutane-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](CCl)[C@H](CCl)[C@@H]1C(=O)OC
InChIInChI=1S/C10H14Cl2O4/c1-15-9(13)7-5(3-11)6(4-12)8(7)10(14)16-2/h5-8H,3-4H2,1-2H3/t5-,6-,7-,8+/m0/s1
InChIKeyWWRBIWFKAUTWEY-DKXJUACHSA-N
MW269.12 g/mol
LogP1.29
Rot. Bonds4

About dimethyl (1S,2R,3R,4R)-3,4-bis(chloromethyl)cyclobutane-1,2-dicarboxylate

dimethyl (1S,2R,3R,4R)-3,4-bis(chloromethyl)cyclobutane-1,2-dicarboxylate (PubChem CID 11265664) has the molecular formula C10H14Cl2O4 and a molecular weight of 269.12 g/mol. Its IUPAC name is dimethyl (1S,2R,3R,4R)-3,4-bis(chloromethyl)cyclobutane-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R,3R,4R)-3,4-bis(chloromethyl)cyclobutane-1,2-dicarboxylate
PubChem CID11265664
Molecular FormulaC10H14Cl2O4
Molecular Weight269.12 g/mol
Exact Mass268.03
IUPAC Namedimethyl (1S,2R,3R,4R)-3,4-bis(chloromethyl)cyclobutane-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](CCl)[C@H](CCl)[C@@H]1C(=O)OC
InChIInChI=1S/C10H14Cl2O4/c1-15-9(13)7-5(3-11)6(4-12)8(7)10(14)16-2/h5-8H,3-4H2,1-2H3/t5-,6-,7-,8+/m0/s1
InChIKeyWWRBIWFKAUTWEY-DKXJUACHSA-N
XLogP1.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.12
LogP ≤ 51.29
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

methyl (1R,2S,3S,4R)-3-(chloromethyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylate
CID 131123004
methyl 2-(chloromethyl)-3-hydroxycyclopentane-1-carboxylate
CID 130003836
dimethyl (1R,2S,3S,4R)-3-(diethylamino)-4-ethylcyclobutane-1,2-dicarboxylate
CID 135003354
3-methoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid
CID 58339464
dimethyl (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate
CID 94034772
methyl (1R,2S,3R)-2-ethyl-3-(morpholine-4-carbonyl)cyclopropane-1-carboxylate
CID 70078315
dimethyl (1R,2S,4R,5R,6R,7S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate
CID 90679334
methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate
CID 67974121
methyl 2-ethyl-3-trimethylsilyloxycyclopropane-1-carboxylate
CID 15724251
dimethyl (1R,2R,3S,4S,5R,6R,7S,8R)-3-chloro-4-(trichloromethyl)tricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate
CID 124837043
dimethyl (1R,3S,5R,7R)-pentacyclo[5.4.1.03,10.05,9.08,11]dodecane-2,6-dicarboxylate
CID 99959650
tetramethyl (1R,2S,3S,4S,5S,6S,7R,8S)-tricyclo[4.2.2.02,5]dec-9-ene-3,4,7,8-tetracarboxylate
CID 129426302

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R,3R,4R)-3,4-bis(chloromethyl)cyclobutane-1,2-dicarboxylate?
The IUPAC name of dimethyl (1S,2R,3R,4R)-3,4-bis(chloromethyl)cyclobutane-1,2-dicarboxylate (CID 11265664) is dimethyl (1S,2R,3R,4R)-3,4-bis(chloromethyl)cyclobutane-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R,3R,4R)-3,4-bis(chloromethyl)cyclobutane-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R,3R,4R)-3,4-bis(chloromethyl)cyclobutane-1,2-dicarboxylate is COC(=O)[C@@H]1[C@@H](CCl)[C@H](CCl)[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (1S,2R,3R,4R)-3,4-bis(chloromethyl)cyclobutane-1,2-dicarboxylate?
The InChIKey is WWRBIWFKAUTWEY-DKXJUACHSA-N. The full InChI is InChI=1S/C10H14Cl2O4/c1-15-9(13)7-5(3-11)6(4-12)8(7)10(14)16-2/h5-8H,3-4H2,1-2H3/t5-,6-,7-,8+/m0/s1.
What are the key properties of dimethyl (1S,2R,3R,4R)-3,4-bis(chloromethyl)cyclobutane-1,2-dicarboxylate?
dimethyl (1S,2R,3R,4R)-3,4-bis(chloromethyl)cyclobutane-1,2-dicarboxylate has a molecular weight of 269.12 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R,3R,4R)-3,4-bis(chloromethyl)cyclobutane-1,2-dicarboxylate is sourced from PubChem (CID 11265664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).