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

C14H17NO3 — CID 70607431

IUPAC(1S,2S,3S,5R)-2-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H]2CC[C@H](N2)[C@@H]1c1cccc(O)c1
InChIInChI=1S/C14H17NO3/c16-10-3-1-2-8(6-10)13-11(14(17)18)7-9-4-5-12(13)15-9/h1-3,6,9,11-13,15-16H,4-5,7H2,(H,17,18)/t9-,11+,12+,13-/m1/s1
InChIKeyYUOIMPFGPBWENA-LPTSXCQYSA-N
MW247.29 g/mol
LogP1.70
Rot. Bonds2

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

(1S,2S,3S,5R)-2-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 70607431) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (1S,2S,3S,5R)-2-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,5R)-2-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID70607431
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(1S,2S,3S,5R)-2-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H]2CC[C@H](N2)[C@@H]1c1cccc(O)c1
InChIInChI=1S/C14H17NO3/c16-10-3-1-2-8(6-10)13-11(14(17)18)7-9-4-5-12(13)15-9/h1-3,6,9,11-13,15-16H,4-5,7H2,(H,17,18)/t9-,11+,12+,13-/m1/s1
InChIKeyYUOIMPFGPBWENA-LPTSXCQYSA-N
XLogP1.70
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,5R)-2-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of (1S,2S,3S,5R)-2-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid (CID 70607431) is (1S,2S,3S,5R)-2-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,5R)-2-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for (1S,2S,3S,5R)-2-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid is O=C(O)[C@H]1C[C@H]2CC[C@H](N2)[C@@H]1c1cccc(O)c1.
What is the InChIKey of (1S,2S,3S,5R)-2-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is YUOIMPFGPBWENA-LPTSXCQYSA-N. The full InChI is InChI=1S/C14H17NO3/c16-10-3-1-2-8(6-10)13-11(14(17)18)7-9-4-5-12(13)15-9/h1-3,6,9,11-13,15-16H,4-5,7H2,(H,17,18)/t9-,11+,12+,13-/m1/s1.
What are the key properties of (1S,2S,3S,5R)-2-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
(1S,2S,3S,5R)-2-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 247.29 g/mol, XLogP of 1.70, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,5R)-2-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 70607431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).