(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

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

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Related Compounds

1-(2-hydroxy-2-phenylacetyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63721911
(2R)-2-hydroxy-2-phenyl-1-piperidin-1-ylethanone
CID 25233871
(2S)-2-hydroxy-2-phenyl-1-piperidin-1-ylethanone
CID 11257941
1-(3-aminopyrrolidin-1-yl)-2-hydroxy-2-phenylethanone
CID 62068275
1-[(3S)-3-aminopyrrolidin-1-yl]-2-hydroxy-2-phenylethanone
CID 115302102
acetic acid;(1S,5R)-3-[carboxy(phenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 154908920
2-hydroxy-1-[4-(1-hydroxyethyl)piperidin-1-yl]-2-phenylethanone
CID 111539102
1-(4-cyclopentylpiperazin-1-yl)-2-hydroxy-2-phenylethanone
CID 111432279
(2R)-2-hydroxy-2-phenyl-1-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone
CID 146530020
1-[2-(3-fluorophenyl)morpholin-4-yl]-2-hydroxy-2-phenylethanone
CID 111432690
2-hydroxy-2-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 110879969
(3aR,7aR)-2-[(2S)-2-hydroxy-2-phenylacetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
CID 22843232

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).