(1R,2S,5S)-3-[(2R)-2-hydroxy-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

C15H17NO4 — CID 91301418

IUPAC(1R,2S,5S)-3-[(2R)-2-hydroxy-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H]2C[C@@H]2CN1C(=O)[C@H](O)Cc1ccccc1
InChIInChI=1S/C15H17NO4/c17-12(6-9-4-2-1-3-5-9)14(18)16-8-10-7-11(10)13(16)15(19)20/h1-5,10-13,17H,6-8H2,(H,19,20)/t10-,11-,12-,13+/m1/s1
InChIKeyOGTVLRAOWOHNDU-LPWJVIDDSA-N
MW275.30 g/mol
LogP0.52
Rot. Bonds4

About (1R,2S,5S)-3-[(2R)-2-hydroxy-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

(1R,2S,5S)-3-[(2R)-2-hydroxy-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 91301418) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2R)-2-hydroxy-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S)-3-[(2R)-2-hydroxy-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID91301418
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name(1R,2S,5S)-3-[(2R)-2-hydroxy-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H]2C[C@@H]2CN1C(=O)[C@H](O)Cc1ccccc1
InChIInChI=1S/C15H17NO4/c17-12(6-9-4-2-1-3-5-9)14(18)16-8-10-7-11(10)13(16)15(19)20/h1-5,10-13,17H,6-8H2,(H,19,20)/t10-,11-,12-,13+/m1/s1
InChIKeyOGTVLRAOWOHNDU-LPWJVIDDSA-N
XLogP0.52
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2R)-2-hydroxy-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of (1R,2S,5S)-3-[(2R)-2-hydroxy-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 91301418) is (1R,2S,5S)-3-[(2R)-2-hydroxy-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,5S)-3-[(2R)-2-hydroxy-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for (1R,2S,5S)-3-[(2R)-2-hydroxy-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is O=C(O)[C@@H]1[C@@H]2C[C@@H]2CN1C(=O)[C@H](O)Cc1ccccc1.
What is the InChIKey of (1R,2S,5S)-3-[(2R)-2-hydroxy-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is OGTVLRAOWOHNDU-LPWJVIDDSA-N. The full InChI is InChI=1S/C15H17NO4/c17-12(6-9-4-2-1-3-5-9)14(18)16-8-10-7-11(10)13(16)15(19)20/h1-5,10-13,17H,6-8H2,(H,19,20)/t10-,11-,12-,13+/m1/s1.
What are the key properties of (1R,2S,5S)-3-[(2R)-2-hydroxy-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
(1R,2S,5S)-3-[(2R)-2-hydroxy-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 275.30 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[(2R)-2-hydroxy-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 91301418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).