carbon dioxide;ethyl (2R,4R)-1-(4-chlorophenyl)-4-ethylbicyclo[1.1.0]butane-2-carboxylate

C16H17ClO4 — CID 159623448

IUPACcarbon dioxide;ethyl (2R,4R)-1-(4-chlorophenyl)-4-ethylbicyclo[1.1.0]butane-2-carboxylate
SMILESCCOC(=O)[C@@H]1C2C(CC)C21c1ccc(Cl)cc1.O=C=O
InChIInChI=1S/C15H17ClO2.CO2/c1-3-11-12-13(14(17)18-4-2)15(11,12)9-5-7-10(16)8-6-9;2-1-3/h5-8,11-13H,3-4H2,1-2H3;/t11?,12?,13-,15?;/m0./s1
InChIKeyMOENAMZQLQMIBI-NYIDZQOXSA-N
MW308.76 g/mol
LogP2.84
Rot. Bonds4

About carbon dioxide;ethyl (2R,4R)-1-(4-chlorophenyl)-4-ethylbicyclo[1.1.0]butane-2-carboxylate

carbon dioxide;ethyl (2R,4R)-1-(4-chlorophenyl)-4-ethylbicyclo[1.1.0]butane-2-carboxylate (PubChem CID 159623448) has the molecular formula C16H17ClO4 and a molecular weight of 308.76 g/mol. Its IUPAC name is carbon dioxide;ethyl (2R,4R)-1-(4-chlorophenyl)-4-ethylbicyclo[1.1.0]butane-2-carboxylate.

Molecular Properties

Compound Namecarbon dioxide;ethyl (2R,4R)-1-(4-chlorophenyl)-4-ethylbicyclo[1.1.0]butane-2-carboxylate
PubChem CID159623448
Molecular FormulaC16H17ClO4
Molecular Weight308.76 g/mol
Exact Mass308.08
IUPAC Namecarbon dioxide;ethyl (2R,4R)-1-(4-chlorophenyl)-4-ethylbicyclo[1.1.0]butane-2-carboxylate
SMILESCCOC(=O)[C@@H]1C2C(CC)C21c1ccc(Cl)cc1.O=C=O
InChIInChI=1S/C15H17ClO2.CO2/c1-3-11-12-13(14(17)18-4-2)15(11,12)9-5-7-10(16)8-6-9;2-1-3/h5-8,11-13H,3-4H2,1-2H3;/t11?,12?,13-,15?;/m0./s1
InChIKeyMOENAMZQLQMIBI-NYIDZQOXSA-N
XLogP2.84
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2R,4R)-4-ethyl-1-(4-ethynylphenyl)bicyclo[1.1.0]butane-2-carboxylate
CID 140932192
ethyl 4-ethyl-1-(4-methoxyphenyl)bicyclo[1.1.0]butane-2-carboxylate
CID 140932210
ethyl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 14774392
ethyl 2-[3-(4-chlorophenyl)oxetan-3-yl]acetate
CID 46204178
5-O-(4-chlorophenyl) 1-O-ethyl pentanedioate
CID 91718068
ethyl (1R,5R,6R)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 27554126
ethyl (4S)-1-(4-chlorophenyl)-5-oxo-4H-pyrazole-4-carboxylate
CID 98136874
[4-(4-chlorophenoxy)phenyl] ethyl carbonate
CID 146594129
diethyl (1S,2S,3S,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7073281
ethyl 1-[2-(4-chlorophenyl)oxiran-2-yl]cyclopropane-1-carboxylate
CID 14556276
ethyl 7-(4-chlorophenoxy)heptanoate
CID 158846599
ethyl 3-(4-chlorophenyl)-3-cyanopropanoate
CID 13074184

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;ethyl (2R,4R)-1-(4-chlorophenyl)-4-ethylbicyclo[1.1.0]butane-2-carboxylate?
The IUPAC name of carbon dioxide;ethyl (2R,4R)-1-(4-chlorophenyl)-4-ethylbicyclo[1.1.0]butane-2-carboxylate (CID 159623448) is carbon dioxide;ethyl (2R,4R)-1-(4-chlorophenyl)-4-ethylbicyclo[1.1.0]butane-2-carboxylate.
What is the SMILES notation for carbon dioxide;ethyl (2R,4R)-1-(4-chlorophenyl)-4-ethylbicyclo[1.1.0]butane-2-carboxylate?
The canonical SMILES for carbon dioxide;ethyl (2R,4R)-1-(4-chlorophenyl)-4-ethylbicyclo[1.1.0]butane-2-carboxylate is CCOC(=O)[C@@H]1C2C(CC)C21c1ccc(Cl)cc1.O=C=O.
What is the InChIKey of carbon dioxide;ethyl (2R,4R)-1-(4-chlorophenyl)-4-ethylbicyclo[1.1.0]butane-2-carboxylate?
The InChIKey is MOENAMZQLQMIBI-NYIDZQOXSA-N. The full InChI is InChI=1S/C15H17ClO2.CO2/c1-3-11-12-13(14(17)18-4-2)15(11,12)9-5-7-10(16)8-6-9;2-1-3/h5-8,11-13H,3-4H2,1-2H3;/t11?,12?,13-,15?;/m0./s1.
What are the key properties of carbon dioxide;ethyl (2R,4R)-1-(4-chlorophenyl)-4-ethylbicyclo[1.1.0]butane-2-carboxylate?
carbon dioxide;ethyl (2R,4R)-1-(4-chlorophenyl)-4-ethylbicyclo[1.1.0]butane-2-carboxylate has a molecular weight of 308.76 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;ethyl (2R,4R)-1-(4-chlorophenyl)-4-ethylbicyclo[1.1.0]butane-2-carboxylate is sourced from PubChem (CID 159623448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).