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

C12H19NO4 — CID 91268674

IUPAC(1S,5R)-2-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCC(C)(C)[C@@H](O)C(=O)N1CC[C@@H]2C[C@@]21C(=O)O
InChIInChI=1S/C12H19NO4/c1-11(2,3)8(14)9(15)13-5-4-7-6-12(7,13)10(16)17/h7-8,14H,4-6H2,1-3H3,(H,16,17)/t7-,8+,12+/m1/s1
InChIKeyYLNHWTVNQDCYBP-LWINAJNOSA-N
MW241.29 g/mol
LogP0.47
Rot. Bonds2

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

(1S,5R)-2-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 91268674) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is (1S,5R)-2-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-2-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxylic acid
PubChem CID91268674
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name(1S,5R)-2-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCC(C)(C)[C@@H](O)C(=O)N1CC[C@@H]2C[C@@]21C(=O)O
InChIInChI=1S/C12H19NO4/c1-11(2,3)8(14)9(15)13-5-4-7-6-12(7,13)10(16)17/h7-8,14H,4-6H2,1-3H3,(H,16,17)/t7-,8+,12+/m1/s1
InChIKeyYLNHWTVNQDCYBP-LWINAJNOSA-N
XLogP0.47
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

(5R)-N,N-dimethyl-2-(2-methylpropanoyl)-2-azabicyclo[3.1.0]hexane-1-carboxamide
CID 170060595
(1S,5R)-2-ethyl-2-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 118116625
1-(2-propan-2-yl-2-azabicyclo[3.1.0]hexan-1-yl)ethanone
CID 170366318
2-prop-2-enyl-2-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 70355375
(2R)-1-[(2S)-2-aminopropanoyl]-2-cyclohexylpyrrolidine-2-carboxylic acid
CID 18337685
(1R,6S)-2-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 178193636
1-(1-propan-2-yl-2-azabicyclo[3.1.0]hexan-2-yl)ethanone
CID 176769050
tert-butyl (1S)-1-methyl-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate
CID 156758119
methyl 2-methyl-2-azabicyclo[3.1.0]hexane-1-carboxylate
CID 146294452
3,5-dihydroxy-2,2,6,6-tetramethylheptan-4-one
CID 58488534
(2R)-2-cyclohexyl-1-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 54027217
(1S)-N-(4-hydroxy-2-methylbutan-2-yl)-2-methyl-2-azabicyclo[3.1.0]hexane-1-carboxamide
CID 163975310

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-2-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The IUPAC name of (1S,5R)-2-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxylic acid (CID 91268674) is (1S,5R)-2-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxylic acid.
What is the SMILES notation for (1S,5R)-2-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The canonical SMILES for (1S,5R)-2-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxylic acid is CC(C)(C)[C@@H](O)C(=O)N1CC[C@@H]2C[C@@]21C(=O)O.
What is the InChIKey of (1S,5R)-2-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The InChIKey is YLNHWTVNQDCYBP-LWINAJNOSA-N. The full InChI is InChI=1S/C12H19NO4/c1-11(2,3)8(14)9(15)13-5-4-7-6-12(7,13)10(16)17/h7-8,14H,4-6H2,1-3H3,(H,16,17)/t7-,8+,12+/m1/s1.
What are the key properties of (1S,5R)-2-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxylic acid?
(1S,5R)-2-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 91268674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).