diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate

C22H24O4 — CID 15261796

IUPACdiethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H](C(=O)OCC)[C@@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C22H24O4/c1-3-25-21(23)19-17(15-11-7-5-8-12-15)18(16-13-9-6-10-14-16)20(19)22(24)26-4-2/h5-14,17-20H,3-4H2,1-2H3/t17-,18+,19+,20-
InChIKeyBULTWXSCCHUVCB-JVSBHGNQSA-N
MW352.43 g/mol
LogP3.93
Rot. Bonds6

About diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate

diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate (PubChem CID 15261796) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
PubChem CID15261796
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Namediethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H](C(=O)OCC)[C@@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C22H24O4/c1-3-25-21(23)19-17(15-11-7-5-8-12-15)18(16-13-9-6-10-14-16)20(19)22(24)26-4-2/h5-14,17-20H,3-4H2,1-2H3/t17-,18+,19+,20-
InChIKeyBULTWXSCCHUVCB-JVSBHGNQSA-N
XLogP3.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate
CID 90209349
ethyl 2-(2-methylphenyl)-3-phenylcyclopropane-1-carboxylate
CID 77467095
ethyl 2-methoxy-3-phenylcyclopropane-1-carboxylate
CID 13065907
ethyl 2-(2-bromophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718704
ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718690
ethyl (1R,2R,3R)-2-(5-chloro-3-pyridinyl)-3-phenylcyclopropane-1-carboxylate
CID 86721177
ethyl (1R,2R,3S)-2-(2-bromo-1,3-thiazol-5-yl)-3-phenylcyclopropane-1-carboxylate
CID 90071074
trans-diethyl (1S,3S)-4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 723569
cis-[(2S)-2-methylbutyl] (2R,3S)-2,3-diphenylcyclopropane-1-carboxylate
CID 11404071
trans-[(2S)-2-methylbutyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate
CID 11771260
ethyl (2R,3S)-5-oxo-2-phenyl-4-phenylsulfanyloxolane-3-carboxylate
CID 101262822
ethyl (3S,4S,5S)-2-oxo-4,5-diphenylpyrrolidine-3-carboxylate
CID 129438808

Frequently Asked Questions

What is the IUPAC name of diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate?
The IUPAC name of diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate (CID 15261796) is diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate.
What is the SMILES notation for diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate?
The canonical SMILES for diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate is CCOC(=O)[C@@H]1[C@H](C(=O)OCC)[C@@H](c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate?
The InChIKey is BULTWXSCCHUVCB-JVSBHGNQSA-N. The full InChI is InChI=1S/C22H24O4/c1-3-25-21(23)19-17(15-11-7-5-8-12-15)18(16-13-9-6-10-14-16)20(19)22(24)26-4-2/h5-14,17-20H,3-4H2,1-2H3/t17-,18+,19+,20-.
What are the key properties of diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate?
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate has a molecular weight of 352.43 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate is sourced from PubChem (CID 15261796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).