(2R,3S,5R)-5-phenylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid

C15H16O4 — CID 59164805

IUPAC(2R,3S,5R)-5-phenylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESO=C(O)[C@@H]1C2CC([C@H](c3ccccc3)C2)[C@@H]1C(=O)O
InChIInChI=1S/C15H16O4/c16-14(17)12-9-6-10(8-4-2-1-3-5-8)11(7-9)13(12)15(18)19/h1-5,9-13H,6-7H2,(H,16,17)(H,18,19)/t9?,10-,11?,12+,13-/m0/s1
InChIKeyFVOPGJHWZNSVSQ-TXTTUAKNSA-N
MW260.29 g/mol
LogP2.21
Rot. Bonds3

About (2R,3S,5R)-5-phenylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid

(2R,3S,5R)-5-phenylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid (PubChem CID 59164805) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is (2R,3S,5R)-5-phenylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(2R,3S,5R)-5-phenylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid
PubChem CID59164805
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name(2R,3S,5R)-5-phenylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESO=C(O)[C@@H]1C2CC([C@H](c3ccccc3)C2)[C@@H]1C(=O)O
InChIInChI=1S/C15H16O4/c16-14(17)12-9-6-10(8-4-2-1-3-5-8)11(7-9)13(12)15(18)19/h1-5,9-13H,6-7H2,(H,16,17)(H,18,19)/t9?,10-,11?,12+,13-/m0/s1
InChIKeyFVOPGJHWZNSVSQ-TXTTUAKNSA-N
XLogP2.21
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-phenylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The IUPAC name of (2R,3S,5R)-5-phenylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid (CID 59164805) is (2R,3S,5R)-5-phenylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid.
What is the SMILES notation for (2R,3S,5R)-5-phenylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The canonical SMILES for (2R,3S,5R)-5-phenylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid is O=C(O)[C@@H]1C2CC([C@H](c3ccccc3)C2)[C@@H]1C(=O)O.
What is the InChIKey of (2R,3S,5R)-5-phenylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The InChIKey is FVOPGJHWZNSVSQ-TXTTUAKNSA-N. The full InChI is InChI=1S/C15H16O4/c16-14(17)12-9-6-10(8-4-2-1-3-5-8)11(7-9)13(12)15(18)19/h1-5,9-13H,6-7H2,(H,16,17)(H,18,19)/t9?,10-,11?,12+,13-/m0/s1.
What are the key properties of (2R,3S,5R)-5-phenylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
(2R,3S,5R)-5-phenylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid has a molecular weight of 260.29 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-phenylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid is sourced from PubChem (CID 59164805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).