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

C11H17NO3 — CID 66973105

IUPAC(1R,3R,5R)-3-(2,2-dimethylpropanoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC(C)(C)C(=O)[C@H]1C[C@H]2C[C@H]2N1C(=O)O
InChIInChI=1S/C11H17NO3/c1-11(2,3)9(13)8-5-6-4-7(6)12(8)10(14)15/h6-8H,4-5H2,1-3H3,(H,14,15)/t6-,7-,8-/m1/s1
InChIKeyVNDNDDQMAVYXLJ-BWZBUEFSSA-N
MW211.26 g/mol
LogP1.74
Rot. Bonds1

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

(1R,3R,5R)-3-(2,2-dimethylpropanoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 66973105) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is (1R,3R,5R)-3-(2,2-dimethylpropanoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,3R,5R)-3-(2,2-dimethylpropanoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID66973105
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name(1R,3R,5R)-3-(2,2-dimethylpropanoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC(C)(C)C(=O)[C@H]1C[C@H]2C[C@H]2N1C(=O)O
InChIInChI=1S/C11H17NO3/c1-11(2,3)9(13)8-5-6-4-7(6)12(8)10(14)15/h6-8H,4-5H2,1-3H3,(H,14,15)/t6-,7-,8-/m1/s1
InChIKeyVNDNDDQMAVYXLJ-BWZBUEFSSA-N
XLogP1.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Launch Full Analysis

Related Compounds

1-(2-tert-butyl-2-azabicyclo[3.1.0]hexan-3-yl)-2,2-dimethylpropan-1-one
CID 58341263
2,2-dimethyl-1-(1-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl)propan-1-one
CID 169320620
1-[(2S,3aS,6aS)-1-tert-butyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-2,2-dimethylpropan-1-one
CID 58849893
(1R,3S,5R)-2-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 91407589
(2S,3aR,7aR)-6-ethyl-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylic acid
CID 91466917
1-(2,2-dimethylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16771274
tert-butyl 3-formyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 74439641
tert-butyl (1S,3S,5S)-3-[methoxy(methyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 176593932
2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 21339072
2-O-tert-butyl 3-O-ethyl (3R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 58405350
1-(1-tert-butyl-4-methylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one;methane
CID 159165374
(2S,3aR,6aS)-2-(dimethylcarbamoyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylic acid
CID 68807402

Frequently Asked Questions

What is the IUPAC name of (1R,3R,5R)-3-(2,2-dimethylpropanoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of (1R,3R,5R)-3-(2,2-dimethylpropanoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 66973105) is (1R,3R,5R)-3-(2,2-dimethylpropanoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for (1R,3R,5R)-3-(2,2-dimethylpropanoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for (1R,3R,5R)-3-(2,2-dimethylpropanoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid is CC(C)(C)C(=O)[C@H]1C[C@H]2C[C@H]2N1C(=O)O.
What is the InChIKey of (1R,3R,5R)-3-(2,2-dimethylpropanoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is VNDNDDQMAVYXLJ-BWZBUEFSSA-N. The full InChI is InChI=1S/C11H17NO3/c1-11(2,3)9(13)8-5-6-4-7(6)12(8)10(14)15/h6-8H,4-5H2,1-3H3,(H,14,15)/t6-,7-,8-/m1/s1.
What are the key properties of (1R,3R,5R)-3-(2,2-dimethylpropanoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
(1R,3R,5R)-3-(2,2-dimethylpropanoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 211.26 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5R)-3-(2,2-dimethylpropanoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 66973105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).