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

C15H20N2O3 — CID 70530529

IUPAC(1R,2S,3R,5S)-3-(benzylamino)-2-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(O)N1[C@H]2CC[C@@H]1[C@@H](O)[C@H](NCc1ccccc1)C2
InChIInChI=1S/C15H20N2O3/c18-14-12(16-9-10-4-2-1-3-5-10)8-11-6-7-13(14)17(11)15(19)20/h1-5,11-14,16,18H,6-9H2,(H,19,20)/t11-,12+,13+,14-/m0/s1
InChIKeyNIQVWNIGQWUHED-DGAVXFQQSA-N
MW276.34 g/mol
LogP1.42
Rot. Bonds3

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

(1R,2S,3R,5S)-3-(benzylamino)-2-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 70530529) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is (1R,2S,3R,5S)-3-(benzylamino)-2-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,5S)-3-(benzylamino)-2-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID70530529
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name(1R,2S,3R,5S)-3-(benzylamino)-2-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(O)N1[C@H]2CC[C@@H]1[C@@H](O)[C@H](NCc1ccccc1)C2
InChIInChI=1S/C15H20N2O3/c18-14-12(16-9-10-4-2-1-3-5-10)8-11-6-7-13(14)17(11)15(19)20/h1-5,11-14,16,18H,6-9H2,(H,19,20)/t11-,12+,13+,14-/m0/s1
InChIKeyNIQVWNIGQWUHED-DGAVXFQQSA-N
XLogP1.42
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5S)-3-(benzylamino)-2-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (1R,2S,3R,5S)-3-(benzylamino)-2-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 70530529) is (1R,2S,3R,5S)-3-(benzylamino)-2-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,5S)-3-(benzylamino)-2-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (1R,2S,3R,5S)-3-(benzylamino)-2-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid is O=C(O)N1[C@H]2CC[C@@H]1[C@@H](O)[C@H](NCc1ccccc1)C2.
What is the InChIKey of (1R,2S,3R,5S)-3-(benzylamino)-2-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is NIQVWNIGQWUHED-DGAVXFQQSA-N. The full InChI is InChI=1S/C15H20N2O3/c18-14-12(16-9-10-4-2-1-3-5-10)8-11-6-7-13(14)17(11)15(19)20/h1-5,11-14,16,18H,6-9H2,(H,19,20)/t11-,12+,13+,14-/m0/s1.
What are the key properties of (1R,2S,3R,5S)-3-(benzylamino)-2-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
(1R,2S,3R,5S)-3-(benzylamino)-2-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 276.34 g/mol, XLogP of 1.42, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5S)-3-(benzylamino)-2-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 70530529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).