(1R,2R,4S)-2-phenylbicyclo[2.2.1]heptane-2-carboxylic acid

C14H16O2 — CID 93484070

IUPAC(1R,2R,4S)-2-phenylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@]1(c2ccccc2)C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C14H16O2/c15-13(16)14(11-4-2-1-3-5-11)9-10-6-7-12(14)8-10/h1-5,10,12H,6-9H2,(H,15,16)/t10-,12+,14-/m0/s1
InChIKeyFODOCVXEWGKNJA-SUHUHFCYSA-N
MW216.28 g/mol
LogP2.83
Rot. Bonds2

About (1R,2R,4S)-2-phenylbicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2R,4S)-2-phenylbicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 93484070) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is (1R,2R,4S)-2-phenylbicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S)-2-phenylbicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID93484070
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name(1R,2R,4S)-2-phenylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@]1(c2ccccc2)C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C14H16O2/c15-13(16)14(11-4-2-1-3-5-11)9-10-6-7-12(14)8-10/h1-5,10,12H,6-9H2,(H,15,16)/t10-,12+,14-/m0/s1
InChIKeyFODOCVXEWGKNJA-SUHUHFCYSA-N
XLogP2.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-phenylbicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2R,4S)-2-phenylbicyclo[2.2.1]heptane-2-carboxylic acid (CID 93484070) is (1R,2R,4S)-2-phenylbicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,4S)-2-phenylbicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2R,4S)-2-phenylbicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)[C@]1(c2ccccc2)C[C@H]2CC[C@@H]1C2.
What is the InChIKey of (1R,2R,4S)-2-phenylbicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is FODOCVXEWGKNJA-SUHUHFCYSA-N. The full InChI is InChI=1S/C14H16O2/c15-13(16)14(11-4-2-1-3-5-11)9-10-6-7-12(14)8-10/h1-5,10,12H,6-9H2,(H,15,16)/t10-,12+,14-/m0/s1.
What are the key properties of (1R,2R,4S)-2-phenylbicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2R,4S)-2-phenylbicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 216.28 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-phenylbicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 93484070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).