(1S,5R)-3-[(2R)-2-hydroxy-2-phenylacetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

C14H15NO4 — CID 77085743

IUPAC(1S,5R)-3-[(2R)-2-hydroxy-2-phenylacetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESO=C(O)C1[C@H]2CN(C(=O)[C@H](O)c3ccccc3)C[C@@H]12
InChIInChI=1S/C14H15NO4/c16-12(8-4-2-1-3-5-8)13(17)15-6-9-10(7-15)11(9)14(18)19/h1-5,9-12,16H,6-7H2,(H,18,19)/t9-,10+,11?,12-/m1/s1
InChIKeyPSJFTILHNGGMAR-AYLPWXGPSA-N
MW261.28 g/mol
LogP0.51
Rot. Bonds3

About (1S,5R)-3-[(2R)-2-hydroxy-2-phenylacetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

(1S,5R)-3-[(2R)-2-hydroxy-2-phenylacetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 77085743) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is (1S,5R)-3-[(2R)-2-hydroxy-2-phenylacetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-[(2R)-2-hydroxy-2-phenylacetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID77085743
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name(1S,5R)-3-[(2R)-2-hydroxy-2-phenylacetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESO=C(O)C1[C@H]2CN(C(=O)[C@H](O)c3ccccc3)C[C@@H]12
InChIInChI=1S/C14H15NO4/c16-12(8-4-2-1-3-5-8)13(17)15-6-9-10(7-15)11(9)14(18)19/h1-5,9-12,16H,6-7H2,(H,18,19)/t9-,10+,11?,12-/m1/s1
InChIKeyPSJFTILHNGGMAR-AYLPWXGPSA-N
XLogP0.51
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[(2R)-2-hydroxy-2-phenylacetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1S,5R)-3-[(2R)-2-hydroxy-2-phenylacetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 77085743) is (1S,5R)-3-[(2R)-2-hydroxy-2-phenylacetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1S,5R)-3-[(2R)-2-hydroxy-2-phenylacetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1S,5R)-3-[(2R)-2-hydroxy-2-phenylacetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is O=C(O)C1[C@H]2CN(C(=O)[C@H](O)c3ccccc3)C[C@@H]12.
What is the InChIKey of (1S,5R)-3-[(2R)-2-hydroxy-2-phenylacetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is PSJFTILHNGGMAR-AYLPWXGPSA-N. The full InChI is InChI=1S/C14H15NO4/c16-12(8-4-2-1-3-5-8)13(17)15-6-9-10(7-15)11(9)14(18)19/h1-5,9-12,16H,6-7H2,(H,18,19)/t9-,10+,11?,12-/m1/s1.
What are the key properties of (1S,5R)-3-[(2R)-2-hydroxy-2-phenylacetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
(1S,5R)-3-[(2R)-2-hydroxy-2-phenylacetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[(2R)-2-hydroxy-2-phenylacetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 77085743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).