(2R,4R)-1-phenylbicyclo[1.1.0]butane-2,4-dicarboxylic acid

C12H10O4 — CID 135362082

IUPAC(2R,4R)-1-phenylbicyclo[1.1.0]butane-2,4-dicarboxylic acid
SMILESO=C(O)[C@@H]1C2[C@@H](C(=O)O)C21c1ccccc1
InChIInChI=1S/C12H10O4/c13-10(14)8-7-9(11(15)16)12(7,8)6-4-2-1-3-5-6/h1-5,7-9H,(H,13,14)(H,15,16)/t7?,8-,9-,12?/m0/s1
InChIKeyWRIBJRIRUFNCRV-ZTLSTVPPSA-N
MW218.21 g/mol
LogP0.97
Rot. Bonds3

About (2R,4R)-1-phenylbicyclo[1.1.0]butane-2,4-dicarboxylic acid

(2R,4R)-1-phenylbicyclo[1.1.0]butane-2,4-dicarboxylic acid (PubChem CID 135362082) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is (2R,4R)-1-phenylbicyclo[1.1.0]butane-2,4-dicarboxylic acid.

Molecular Properties

Compound Name(2R,4R)-1-phenylbicyclo[1.1.0]butane-2,4-dicarboxylic acid
PubChem CID135362082
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Name(2R,4R)-1-phenylbicyclo[1.1.0]butane-2,4-dicarboxylic acid
SMILESO=C(O)[C@@H]1C2[C@@H](C(=O)O)C21c1ccccc1
InChIInChI=1S/C12H10O4/c13-10(14)8-7-9(11(15)16)12(7,8)6-4-2-1-3-5-6/h1-5,7-9H,(H,13,14)(H,15,16)/t7?,8-,9-,12?/m0/s1
InChIKeyWRIBJRIRUFNCRV-ZTLSTVPPSA-N
XLogP0.97
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-phenylbicyclo[1.1.0]butane-2,4-dicarboxylic acid?
The IUPAC name of (2R,4R)-1-phenylbicyclo[1.1.0]butane-2,4-dicarboxylic acid (CID 135362082) is (2R,4R)-1-phenylbicyclo[1.1.0]butane-2,4-dicarboxylic acid.
What is the SMILES notation for (2R,4R)-1-phenylbicyclo[1.1.0]butane-2,4-dicarboxylic acid?
The canonical SMILES for (2R,4R)-1-phenylbicyclo[1.1.0]butane-2,4-dicarboxylic acid is O=C(O)[C@@H]1C2[C@@H](C(=O)O)C21c1ccccc1.
What is the InChIKey of (2R,4R)-1-phenylbicyclo[1.1.0]butane-2,4-dicarboxylic acid?
The InChIKey is WRIBJRIRUFNCRV-ZTLSTVPPSA-N. The full InChI is InChI=1S/C12H10O4/c13-10(14)8-7-9(11(15)16)12(7,8)6-4-2-1-3-5-6/h1-5,7-9H,(H,13,14)(H,15,16)/t7?,8-,9-,12?/m0/s1.
What are the key properties of (2R,4R)-1-phenylbicyclo[1.1.0]butane-2,4-dicarboxylic acid?
(2R,4R)-1-phenylbicyclo[1.1.0]butane-2,4-dicarboxylic acid has a molecular weight of 218.21 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-phenylbicyclo[1.1.0]butane-2,4-dicarboxylic acid is sourced from PubChem (CID 135362082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).