2-(methylcarbamoyl)-2-azabicyclo[2.1.1]hexane-5-carboxylic acid

C8H12N2O3 — CID 130840927

IUPAC2-(methylcarbamoyl)-2-azabicyclo[2.1.1]hexane-5-carboxylic acid
SMILESCNC(=O)N1CC2CC1C2C(=O)O
InChIInChI=1S/C8H12N2O3/c1-9-8(13)10-3-4-2-5(10)6(4)7(11)12/h4-6H,2-3H2,1H3,(H,9,13)(H,11,12)
InChIKeyRUQKZJMTUCCUBR-UHFFFAOYSA-N
MW184.19 g/mol
LogP-0.27
Rot. Bonds1

About 2-(methylcarbamoyl)-2-azabicyclo[2.1.1]hexane-5-carboxylic acid

2-(methylcarbamoyl)-2-azabicyclo[2.1.1]hexane-5-carboxylic acid (PubChem CID 130840927) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2-(methylcarbamoyl)-2-azabicyclo[2.1.1]hexane-5-carboxylic acid.

Molecular Properties

Compound Name2-(methylcarbamoyl)-2-azabicyclo[2.1.1]hexane-5-carboxylic acid
PubChem CID130840927
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name2-(methylcarbamoyl)-2-azabicyclo[2.1.1]hexane-5-carboxylic acid
SMILESCNC(=O)N1CC2CC1C2C(=O)O
InChIInChI=1S/C8H12N2O3/c1-9-8(13)10-3-4-2-5(10)6(4)7(11)12/h4-6H,2-3H2,1H3,(H,9,13)(H,11,12)
InChIKeyRUQKZJMTUCCUBR-UHFFFAOYSA-N
XLogP-0.27
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-2-azabicyclo[2.1.1]hexane-5-carboxylic acid
CID 130916638
(1S,4R,5R)-2-[(1S,4R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-5-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid
CID 170904715
2-(3-methylcyclobutyl)-2-azabicyclo[2.1.1]hexane-5-carboxylic acid
CID 130820095
2-(2,2-dimethylcyclobutyl)-2-azabicyclo[2.1.1]hexane-5-carboxylic acid
CID 131015199
2-(2-bicyclo[3.1.0]hexanyl)-2-azabicyclo[2.1.1]hexane-5-carboxylic acid
CID 131002506
2-O-tert-butyl 5-O-methyl (1R,4S,5R)-2-azabicyclo[2.1.1]hexane-2,5-dicarboxylate
CID 130883440
1-(methylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 61186665
methyl (1S,4R,5R)-2-[(1S,4R,5R)-2-(2-methylpropanoyl)-2-azabicyclo[2.1.1]hexane-5-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 102259193
ethane;N,2,4-trimethylpiperazine-1-carboxamide
CID 144801941
3-tert-butyl-N-methyl-3-azabicyclo[3.1.1]heptane-6-carboxamide
CID 156678207
2-methyl-4-(methylcarbamoyl)morpholine-3-carboxylic acid
CID 131151267
(1S,2R,3S,4R)-3-(methylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 66674234

Frequently Asked Questions

What is the IUPAC name of 2-(methylcarbamoyl)-2-azabicyclo[2.1.1]hexane-5-carboxylic acid?
The IUPAC name of 2-(methylcarbamoyl)-2-azabicyclo[2.1.1]hexane-5-carboxylic acid (CID 130840927) is 2-(methylcarbamoyl)-2-azabicyclo[2.1.1]hexane-5-carboxylic acid.
What is the SMILES notation for 2-(methylcarbamoyl)-2-azabicyclo[2.1.1]hexane-5-carboxylic acid?
The canonical SMILES for 2-(methylcarbamoyl)-2-azabicyclo[2.1.1]hexane-5-carboxylic acid is CNC(=O)N1CC2CC1C2C(=O)O.
What is the InChIKey of 2-(methylcarbamoyl)-2-azabicyclo[2.1.1]hexane-5-carboxylic acid?
The InChIKey is RUQKZJMTUCCUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-9-8(13)10-3-4-2-5(10)6(4)7(11)12/h4-6H,2-3H2,1H3,(H,9,13)(H,11,12).
What are the key properties of 2-(methylcarbamoyl)-2-azabicyclo[2.1.1]hexane-5-carboxylic acid?
2-(methylcarbamoyl)-2-azabicyclo[2.1.1]hexane-5-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of -0.27, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylcarbamoyl)-2-azabicyclo[2.1.1]hexane-5-carboxylic acid is sourced from PubChem (CID 130840927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).