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

C15H18O2 — CID 98220074

IUPAC(1S,2R,4S)-2-benzylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@]1(Cc2ccccc2)C[C@H]2CC[C@H]1C2
InChIInChI=1S/C15H18O2/c16-14(17)15(9-11-4-2-1-3-5-11)10-12-6-7-13(15)8-12/h1-5,12-13H,6-10H2,(H,16,17)/t12-,13-,15-/m0/s1
InChIKeyDYZTUMNGQVFIMB-YDHLFZDLSA-N
MW230.31 g/mol
LogP3.12
Rot. Bonds3

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

(1S,2R,4S)-2-benzylbicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 98220074) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is (1S,2R,4S)-2-benzylbicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,4S)-2-benzylbicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID98220074
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name(1S,2R,4S)-2-benzylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@]1(Cc2ccccc2)C[C@H]2CC[C@H]1C2
InChIInChI=1S/C15H18O2/c16-14(17)15(9-11-4-2-1-3-5-11)10-12-6-7-13(15)8-12/h1-5,12-13H,6-10H2,(H,16,17)/t12-,13-,15-/m0/s1
InChIKeyDYZTUMNGQVFIMB-YDHLFZDLSA-N
XLogP3.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-2-benzylbicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,4S)-2-benzylbicyclo[2.2.1]heptane-2-carboxylic acid (CID 98220074) is (1S,2R,4S)-2-benzylbicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,4S)-2-benzylbicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,4S)-2-benzylbicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)[C@@]1(Cc2ccccc2)C[C@H]2CC[C@H]1C2.
What is the InChIKey of (1S,2R,4S)-2-benzylbicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is DYZTUMNGQVFIMB-YDHLFZDLSA-N. The full InChI is InChI=1S/C15H18O2/c16-14(17)15(9-11-4-2-1-3-5-11)10-12-6-7-13(15)8-12/h1-5,12-13H,6-10H2,(H,16,17)/t12-,13-,15-/m0/s1.
What are the key properties of (1S,2R,4S)-2-benzylbicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,4S)-2-benzylbicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 230.31 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-2-benzylbicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 98220074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).