(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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Related Compounds

(1S,2S,4S)-2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98208525
2-[(3-methylphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 62738506
2-[[(1S,2R,4S)-2-benzylbicyclo[2.2.1]heptane-2-carbonyl]amino]acetic acid
CID 125134470
(1S,2S,4S)-N-(2-amino-2-oxoethyl)-2-benzylbicyclo[2.2.1]heptane-2-carboxamide
CID 98773407
(2-benzyl-2-bicyclo[2.2.1]heptanyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 71973265
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-benzyl-2-bicyclo[2.2.1]heptanyl)methanone
CID 120655774
(1S,2S,4S)-2-benzyl-N-[(4-hydroxyoxan-4-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 129378345
(1S,2R,4S)-2-benzyl-N-[(3R)-2-oxopiperidin-3-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 129378328
2-[(2-fluoro-3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 104792789
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-benzyl-2-bicyclo[2.2.1]heptanyl)methanone
CID 120807139
(2R)-4-[(1S,2S,4S)-2-benzylbicyclo[2.2.1]heptane-2-carbonyl]morpholine-2-carboxamide
CID 129378329
2-(imidazo[1,2-a]pyridin-2-ylmethyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 79422448

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).