(1R,3S,4R)-3-phenylbicyclo[2.1.0]pentane-1-carboxylic acid

C12H12O2 — CID 170898169

IUPAC(1R,3S,4R)-3-phenylbicyclo[2.1.0]pentane-1-carboxylic acid
SMILESO=C(O)[C@]12C[C@H](c3ccccc3)[C@H]1C2
InChIInChI=1S/C12H12O2/c13-11(14)12-6-9(10(12)7-12)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,13,14)/t9-,10-,12+/m1/s1
InChIKeyVHFULZHJFFLFMA-FOGDFJRCSA-N
MW188.23 g/mol
LogP2.26
Rot. Bonds2

About (1R,3S,4R)-3-phenylbicyclo[2.1.0]pentane-1-carboxylic acid

(1R,3S,4R)-3-phenylbicyclo[2.1.0]pentane-1-carboxylic acid (PubChem CID 170898169) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is (1R,3S,4R)-3-phenylbicyclo[2.1.0]pentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,4R)-3-phenylbicyclo[2.1.0]pentane-1-carboxylic acid
PubChem CID170898169
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name(1R,3S,4R)-3-phenylbicyclo[2.1.0]pentane-1-carboxylic acid
SMILESO=C(O)[C@]12C[C@H](c3ccccc3)[C@H]1C2
InChIInChI=1S/C12H12O2/c13-11(14)12-6-9(10(12)7-12)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,13,14)/t9-,10-,12+/m1/s1
InChIKeyVHFULZHJFFLFMA-FOGDFJRCSA-N
XLogP2.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R)-3-phenylbicyclo[2.1.0]pentane-1-carboxylic acid?
The IUPAC name of (1R,3S,4R)-3-phenylbicyclo[2.1.0]pentane-1-carboxylic acid (CID 170898169) is (1R,3S,4R)-3-phenylbicyclo[2.1.0]pentane-1-carboxylic acid.
What is the SMILES notation for (1R,3S,4R)-3-phenylbicyclo[2.1.0]pentane-1-carboxylic acid?
The canonical SMILES for (1R,3S,4R)-3-phenylbicyclo[2.1.0]pentane-1-carboxylic acid is O=C(O)[C@]12C[C@H](c3ccccc3)[C@H]1C2.
What is the InChIKey of (1R,3S,4R)-3-phenylbicyclo[2.1.0]pentane-1-carboxylic acid?
The InChIKey is VHFULZHJFFLFMA-FOGDFJRCSA-N. The full InChI is InChI=1S/C12H12O2/c13-11(14)12-6-9(10(12)7-12)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,13,14)/t9-,10-,12+/m1/s1.
What are the key properties of (1R,3S,4R)-3-phenylbicyclo[2.1.0]pentane-1-carboxylic acid?
(1R,3S,4R)-3-phenylbicyclo[2.1.0]pentane-1-carboxylic acid has a molecular weight of 188.23 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R)-3-phenylbicyclo[2.1.0]pentane-1-carboxylic acid is sourced from PubChem (CID 170898169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).