cis-(1S,3S)-1,2-dibenzylcyclobutane-1,3-dicarboxylic acid

C20H20O4 — CID 166791626

IUPACcis-(1S,3S)-1,2-dibenzylcyclobutane-1,3-dicarboxylic acid
SMILESO=C(O)[C@H]1C[C@@](Cc2ccccc2)(C(=O)O)C1Cc1ccccc1
InChIInChI=1S/C20H20O4/c21-18(22)16-13-20(19(23)24,12-15-9-5-2-6-10-15)17(16)11-14-7-3-1-4-8-14/h1-10,16-17H,11-13H2,(H,21,22)(H,23,24)/t16-,17?,20+/m0/s1
InChIKeyPQOIVEKUOAYLTM-YKBQRGLWSA-N
MW324.38 g/mol
LogP3.26
Rot. Bonds6

About cis-(1S,3S)-1,2-dibenzylcyclobutane-1,3-dicarboxylic acid

cis-(1S,3S)-1,2-dibenzylcyclobutane-1,3-dicarboxylic acid (PubChem CID 166791626) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is cis-(1S,3S)-1,2-dibenzylcyclobutane-1,3-dicarboxylic acid.

Molecular Properties

Compound Namecis-(1S,3S)-1,2-dibenzylcyclobutane-1,3-dicarboxylic acid
PubChem CID166791626
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Namecis-(1S,3S)-1,2-dibenzylcyclobutane-1,3-dicarboxylic acid
SMILESO=C(O)[C@H]1C[C@@](Cc2ccccc2)(C(=O)O)C1Cc1ccccc1
InChIInChI=1S/C20H20O4/c21-18(22)16-13-20(19(23)24,12-15-9-5-2-6-10-15)17(16)11-14-7-3-1-4-8-14/h1-10,16-17H,11-13H2,(H,21,22)(H,23,24)/t16-,17?,20+/m0/s1
InChIKeyPQOIVEKUOAYLTM-YKBQRGLWSA-N
XLogP3.26
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-1,2-dibenzylcyclobutane-1,3-dicarboxylic acid?
The IUPAC name of cis-(1S,3S)-1,2-dibenzylcyclobutane-1,3-dicarboxylic acid (CID 166791626) is cis-(1S,3S)-1,2-dibenzylcyclobutane-1,3-dicarboxylic acid.
What is the SMILES notation for cis-(1S,3S)-1,2-dibenzylcyclobutane-1,3-dicarboxylic acid?
The canonical SMILES for cis-(1S,3S)-1,2-dibenzylcyclobutane-1,3-dicarboxylic acid is O=C(O)[C@H]1C[C@@](Cc2ccccc2)(C(=O)O)C1Cc1ccccc1.
What is the InChIKey of cis-(1S,3S)-1,2-dibenzylcyclobutane-1,3-dicarboxylic acid?
The InChIKey is PQOIVEKUOAYLTM-YKBQRGLWSA-N. The full InChI is InChI=1S/C20H20O4/c21-18(22)16-13-20(19(23)24,12-15-9-5-2-6-10-15)17(16)11-14-7-3-1-4-8-14/h1-10,16-17H,11-13H2,(H,21,22)(H,23,24)/t16-,17?,20+/m0/s1.
What are the key properties of cis-(1S,3S)-1,2-dibenzylcyclobutane-1,3-dicarboxylic acid?
cis-(1S,3S)-1,2-dibenzylcyclobutane-1,3-dicarboxylic acid has a molecular weight of 324.38 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-1,2-dibenzylcyclobutane-1,3-dicarboxylic acid is sourced from PubChem (CID 166791626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).