2-methyl-3-azabicyclo[4.1.0]heptane-1-carboxylic acid;hydrate

C8H15NO3 — CID 158026428

IUPAC2-methyl-3-azabicyclo[4.1.0]heptane-1-carboxylic acid;hydrate
SMILESCC1NCCC2CC21C(=O)O.O
InChIInChI=1S/C8H13NO2.H2O/c1-5-8(7(10)11)4-6(8)2-3-9-5;/h5-6,9H,2-4H2,1H3,(H,10,11);1H2
InChIKeyKWBFGBOUVVVQDW-UHFFFAOYSA-N
MW173.21 g/mol
LogP-0.37
Rot. Bonds1

About 2-methyl-3-azabicyclo[4.1.0]heptane-1-carboxylic acid;hydrate

2-methyl-3-azabicyclo[4.1.0]heptane-1-carboxylic acid;hydrate (PubChem CID 158026428) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is 2-methyl-3-azabicyclo[4.1.0]heptane-1-carboxylic acid;hydrate.

Molecular Properties

Compound Name2-methyl-3-azabicyclo[4.1.0]heptane-1-carboxylic acid;hydrate
PubChem CID158026428
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name2-methyl-3-azabicyclo[4.1.0]heptane-1-carboxylic acid;hydrate
SMILESCC1NCCC2CC21C(=O)O.O
InChIInChI=1S/C8H13NO2.H2O/c1-5-8(7(10)11)4-6(8)2-3-9-5;/h5-6,9H,2-4H2,1H3,(H,10,11);1H2
InChIKeyKWBFGBOUVVVQDW-UHFFFAOYSA-N
XLogP-0.37
TPSA80.83 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-azabicyclo[4.1.0]heptane-1-carboxylic acid;hydrate?
The IUPAC name of 2-methyl-3-azabicyclo[4.1.0]heptane-1-carboxylic acid;hydrate (CID 158026428) is 2-methyl-3-azabicyclo[4.1.0]heptane-1-carboxylic acid;hydrate.
What is the SMILES notation for 2-methyl-3-azabicyclo[4.1.0]heptane-1-carboxylic acid;hydrate?
The canonical SMILES for 2-methyl-3-azabicyclo[4.1.0]heptane-1-carboxylic acid;hydrate is CC1NCCC2CC21C(=O)O.O.
What is the InChIKey of 2-methyl-3-azabicyclo[4.1.0]heptane-1-carboxylic acid;hydrate?
The InChIKey is KWBFGBOUVVVQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2.H2O/c1-5-8(7(10)11)4-6(8)2-3-9-5;/h5-6,9H,2-4H2,1H3,(H,10,11);1H2.
What are the key properties of 2-methyl-3-azabicyclo[4.1.0]heptane-1-carboxylic acid;hydrate?
2-methyl-3-azabicyclo[4.1.0]heptane-1-carboxylic acid;hydrate has a molecular weight of 173.21 g/mol, XLogP of -0.37, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-azabicyclo[4.1.0]heptane-1-carboxylic acid;hydrate is sourced from PubChem (CID 158026428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).