2-propan-2-yl-2-azabicyclo[2.1.1]hexane-3-carboxylic acid

C9H15NO2 — CID 105434134

IUPAC2-propan-2-yl-2-azabicyclo[2.1.1]hexane-3-carboxylic acid
SMILESCC(C)N1C2CC(C2)C1C(=O)O
InChIInChI=1S/C9H15NO2/c1-5(2)10-7-3-6(4-7)8(10)9(11)12/h5-8H,3-4H2,1-2H3,(H,11,12)
InChIKeyPQHGESBZNDHKCN-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.94
Rot. Bonds2

About 2-propan-2-yl-2-azabicyclo[2.1.1]hexane-3-carboxylic acid

2-propan-2-yl-2-azabicyclo[2.1.1]hexane-3-carboxylic acid (PubChem CID 105434134) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 2-propan-2-yl-2-azabicyclo[2.1.1]hexane-3-carboxylic acid.

Molecular Properties

Compound Name2-propan-2-yl-2-azabicyclo[2.1.1]hexane-3-carboxylic acid
PubChem CID105434134
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name2-propan-2-yl-2-azabicyclo[2.1.1]hexane-3-carboxylic acid
SMILESCC(C)N1C2CC(C2)C1C(=O)O
InChIInChI=1S/C9H15NO2/c1-5(2)10-7-3-6(4-7)8(10)9(11)12/h5-8H,3-4H2,1-2H3,(H,11,12)
InChIKeyPQHGESBZNDHKCN-UHFFFAOYSA-N
XLogP0.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,3S,4S)-2-propan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 170196274
(3S)-2-propan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 171056931
(2S,6S)-1-propan-2-ylpiperidine-2,6-dicarboxylic acid
CID 124844959
(2R,6R)-1-propan-2-ylpiperidine-2,6-dicarboxylic acid
CID 124844957
(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid
CID 130774390
(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 90137543
2-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 18437279
(3S)-2-[hydroxy(methyl)boranyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 59074761
3-methyl-6-propan-2-yl-6-azabicyclo[3.1.1]heptane
CID 147755667
(1S,3S,4R,6S)-6-hydroxy-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 146565055
(3R)-3-methyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptane
CID 89434444
ethane;3-methyl-6-propan-2-yl-6-azabicyclo[3.1.1]heptane
CID 166462217

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-2-azabicyclo[2.1.1]hexane-3-carboxylic acid?
The IUPAC name of 2-propan-2-yl-2-azabicyclo[2.1.1]hexane-3-carboxylic acid (CID 105434134) is 2-propan-2-yl-2-azabicyclo[2.1.1]hexane-3-carboxylic acid.
What is the SMILES notation for 2-propan-2-yl-2-azabicyclo[2.1.1]hexane-3-carboxylic acid?
The canonical SMILES for 2-propan-2-yl-2-azabicyclo[2.1.1]hexane-3-carboxylic acid is CC(C)N1C2CC(C2)C1C(=O)O.
What is the InChIKey of 2-propan-2-yl-2-azabicyclo[2.1.1]hexane-3-carboxylic acid?
The InChIKey is PQHGESBZNDHKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-5(2)10-7-3-6(4-7)8(10)9(11)12/h5-8H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 2-propan-2-yl-2-azabicyclo[2.1.1]hexane-3-carboxylic acid?
2-propan-2-yl-2-azabicyclo[2.1.1]hexane-3-carboxylic acid has a molecular weight of 169.22 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-2-azabicyclo[2.1.1]hexane-3-carboxylic acid is sourced from PubChem (CID 105434134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).