(1R,3S,5R)-2-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

C13H21NO4 — CID 91407589

IUPAC(1R,3S,5R)-2-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESCC(C)(C)C[C@@H](O)C(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)O
InChIInChI=1S/C13H21NO4/c1-13(2,3)6-10(15)11(16)14-8-4-7(8)5-9(14)12(17)18/h7-10,15H,4-6H2,1-3H3,(H,17,18)/t7-,8-,9+,10-/m1/s1
InChIKeyZHBRVNKEPGOQLI-DOLQZWNJSA-N
MW255.31 g/mol
LogP0.86
Rot. Bonds3

About (1R,3S,5R)-2-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

(1R,3S,5R)-2-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 91407589) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is (1R,3S,5R)-2-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,5R)-2-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID91407589
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name(1R,3S,5R)-2-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESCC(C)(C)C[C@@H](O)C(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)O
InChIInChI=1S/C13H21NO4/c1-13(2,3)6-10(15)11(16)14-8-4-7(8)5-9(14)12(17)18/h7-10,15H,4-6H2,1-3H3,(H,17,18)/t7-,8-,9+,10-/m1/s1
InChIKeyZHBRVNKEPGOQLI-DOLQZWNJSA-N
XLogP0.86
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,3S,5R)-2-[(2R)-2-hydroxy-3-(1-methylcyclopropyl)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 90903397
(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 129094814
(1R,3R,5R)-2-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 118305256
1-(3,3-dimethylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 71165580
(1R,3R,5R)-3-(2,2-dimethylpropanoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 66973105
2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 123610046
1-(2,2-dimethylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16771274
1-[(2S)-2-amino-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 61174640
(2S)-1-[(2S)-2-aminopropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 13146116
1-(3-cyclopentyl-2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119168991
(2S,3aR,7aR)-1-[(2R)-2-methylsulfanylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125152799
(2S,3aR,7aR)-6-ethyl-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylic acid
CID 91466917

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of (1R,3S,5R)-2-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 91407589) is (1R,3S,5R)-2-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for (1R,3S,5R)-2-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for (1R,3S,5R)-2-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is CC(C)(C)C[C@@H](O)C(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)O.
What is the InChIKey of (1R,3S,5R)-2-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is ZHBRVNKEPGOQLI-DOLQZWNJSA-N. The full InChI is InChI=1S/C13H21NO4/c1-13(2,3)6-10(15)11(16)14-8-4-7(8)5-9(14)12(17)18/h7-10,15H,4-6H2,1-3H3,(H,17,18)/t7-,8-,9+,10-/m1/s1.
What are the key properties of (1R,3S,5R)-2-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
(1R,3S,5R)-2-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 91407589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).