(1S,4R,5R)-5-phenyl-2-azabicyclo[2.2.1]heptane-5-carboxylic acid

C13H15NO2 — CID 125485610

IUPAC(1S,4R,5R)-5-phenyl-2-azabicyclo[2.2.1]heptane-5-carboxylic acid
SMILESO=C(O)[C@]1(c2ccccc2)C[C@@H]2C[C@H]1CN2
InChIInChI=1S/C13H15NO2/c15-12(16)13(9-4-2-1-3-5-9)7-11-6-10(13)8-14-11/h1-5,10-11,14H,6-8H2,(H,15,16)/t10-,11-,13-/m0/s1
InChIKeyQRQBPJYTOMPZNW-GVXVVHGQSA-N
MW217.27 g/mol
LogP1.39
Rot. Bonds2

About (1S,4R,5R)-5-phenyl-2-azabicyclo[2.2.1]heptane-5-carboxylic acid

(1S,4R,5R)-5-phenyl-2-azabicyclo[2.2.1]heptane-5-carboxylic acid (PubChem CID 125485610) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is (1S,4R,5R)-5-phenyl-2-azabicyclo[2.2.1]heptane-5-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,5R)-5-phenyl-2-azabicyclo[2.2.1]heptane-5-carboxylic acid
PubChem CID125485610
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name(1S,4R,5R)-5-phenyl-2-azabicyclo[2.2.1]heptane-5-carboxylic acid
SMILESO=C(O)[C@]1(c2ccccc2)C[C@@H]2C[C@H]1CN2
InChIInChI=1S/C13H15NO2/c15-12(16)13(9-4-2-1-3-5-9)7-11-6-10(13)8-14-11/h1-5,10-11,14H,6-8H2,(H,15,16)/t10-,11-,13-/m0/s1
InChIKeyQRQBPJYTOMPZNW-GVXVVHGQSA-N
XLogP1.39
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-5-phenyl-2-azabicyclo[2.2.1]heptane-5-carboxylic acid?
The IUPAC name of (1S,4R,5R)-5-phenyl-2-azabicyclo[2.2.1]heptane-5-carboxylic acid (CID 125485610) is (1S,4R,5R)-5-phenyl-2-azabicyclo[2.2.1]heptane-5-carboxylic acid.
What is the SMILES notation for (1S,4R,5R)-5-phenyl-2-azabicyclo[2.2.1]heptane-5-carboxylic acid?
The canonical SMILES for (1S,4R,5R)-5-phenyl-2-azabicyclo[2.2.1]heptane-5-carboxylic acid is O=C(O)[C@]1(c2ccccc2)C[C@@H]2C[C@H]1CN2.
What is the InChIKey of (1S,4R,5R)-5-phenyl-2-azabicyclo[2.2.1]heptane-5-carboxylic acid?
The InChIKey is QRQBPJYTOMPZNW-GVXVVHGQSA-N. The full InChI is InChI=1S/C13H15NO2/c15-12(16)13(9-4-2-1-3-5-9)7-11-6-10(13)8-14-11/h1-5,10-11,14H,6-8H2,(H,15,16)/t10-,11-,13-/m0/s1.
What are the key properties of (1S,4R,5R)-5-phenyl-2-azabicyclo[2.2.1]heptane-5-carboxylic acid?
(1S,4R,5R)-5-phenyl-2-azabicyclo[2.2.1]heptane-5-carboxylic acid has a molecular weight of 217.27 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-5-phenyl-2-azabicyclo[2.2.1]heptane-5-carboxylic acid is sourced from PubChem (CID 125485610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).