(1R,2R,3S,5S)-2-(3-hydroxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid

C15H19NO3 — CID 70607261

IUPAC(1R,2R,3S,5S)-2-(3-hydroxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCN1[C@H]2CC[C@@H]1[C@@H](c1cccc(O)c1)[C@@H](C(=O)O)C2
InChIInChI=1S/C15H19NO3/c1-16-10-5-6-13(16)14(12(8-10)15(18)19)9-3-2-4-11(17)7-9/h2-4,7,10,12-14,17H,5-6,8H2,1H3,(H,18,19)/t10-,12-,13+,14-/m0/s1
InChIKeyCAKRLBFHMMPHGK-DEQVHRJGSA-N
MW261.32 g/mol
LogP2.04
Rot. Bonds2

About (1R,2R,3S,5S)-2-(3-hydroxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid

(1R,2R,3S,5S)-2-(3-hydroxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 70607261) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is (1R,2R,3S,5S)-2-(3-hydroxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,5S)-2-(3-hydroxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID70607261
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name(1R,2R,3S,5S)-2-(3-hydroxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCN1[C@H]2CC[C@@H]1[C@@H](c1cccc(O)c1)[C@@H](C(=O)O)C2
InChIInChI=1S/C15H19NO3/c1-16-10-5-6-13(16)14(12(8-10)15(18)19)9-3-2-4-11(17)7-9/h2-4,7,10,12-14,17H,5-6,8H2,1H3,(H,18,19)/t10-,12-,13+,14-/m0/s1
InChIKeyCAKRLBFHMMPHGK-DEQVHRJGSA-N
XLogP2.04
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,2R,3S,5S)-2-(3-hydroxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid with MolForge

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Related Compounds

3-(Octahydro-indolizin-8-yl)-phenol
CID 13720753
3-[(8S)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]phenol
CID 13720755
3-[(8R)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]phenol
CID 13720757
3-[(1R,5R)-8-heptyl-8-azabicyclo[3.2.1]octan-3-yl]phenol
CID 137648147
1-cyclohexyl-2-[(1R,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone
CID 137650237
methyl (3S,5R)-3-(4-hydroxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 46877979
Methyl 3-[4-(3-hydroxyphenyl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 44295311
3-(3,4-Dihydroxy-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44354105
(R)-(4-Hydroxy-phenyl)-((R)-1-methyl-piperidin-2-yl)-acetic acid methyl ester
CID 44273084
(3S,4R)-4-(3-hydroxyphenyl)pyrrolidine-3-carboxylic acid
CID 2762180
(3R,4S)-rel-4-(3-Hydroxyphenyl)pyrrolidine-3-carboxylic acid
CID 56972010
(3S,4R)-1-(1-ethylpiperidin-4-yl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70760117

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,5S)-2-(3-hydroxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of (1R,2R,3S,5S)-2-(3-hydroxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid (CID 70607261) is (1R,2R,3S,5S)-2-(3-hydroxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,5S)-2-(3-hydroxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for (1R,2R,3S,5S)-2-(3-hydroxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid is CN1[C@H]2CC[C@@H]1[C@@H](c1cccc(O)c1)[C@@H](C(=O)O)C2.
What is the InChIKey of (1R,2R,3S,5S)-2-(3-hydroxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is CAKRLBFHMMPHGK-DEQVHRJGSA-N. The full InChI is InChI=1S/C15H19NO3/c1-16-10-5-6-13(16)14(12(8-10)15(18)19)9-3-2-4-11(17)7-9/h2-4,7,10,12-14,17H,5-6,8H2,1H3,(H,18,19)/t10-,12-,13+,14-/m0/s1.
What are the key properties of (1R,2R,3S,5S)-2-(3-hydroxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
(1R,2R,3S,5S)-2-(3-hydroxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 261.32 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,5S)-2-(3-hydroxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 70607261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).