1-(hydroxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

C8H14N2O3 — CID 175794902

IUPAC1-(hydroxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(O)N1C2CCC1(CO)CNC2
InChIInChI=1S/C8H14N2O3/c11-5-8-2-1-6(3-9-4-8)10(8)7(12)13/h6,9,11H,1-5H2,(H,12,13)
InChIKeyFRWKVVRMUDBFFR-UHFFFAOYSA-N
MW186.21 g/mol
LogP-0.54
Rot. Bonds1

About 1-(hydroxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

1-(hydroxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 175794902) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is 1-(hydroxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name1-(hydroxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID175794902
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Name1-(hydroxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(O)N1C2CCC1(CO)CNC2
InChIInChI=1S/C8H14N2O3/c11-5-8-2-1-6(3-9-4-8)10(8)7(12)13/h6,9,11H,1-5H2,(H,12,13)
InChIKeyFRWKVVRMUDBFFR-UHFFFAOYSA-N
XLogP-0.54
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(hydroxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 1-(hydroxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 175794902) is 1-(hydroxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 1-(hydroxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 1-(hydroxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is O=C(O)N1C2CCC1(CO)CNC2.
What is the InChIKey of 1-(hydroxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is FRWKVVRMUDBFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3/c11-5-8-2-1-6(3-9-4-8)10(8)7(12)13/h6,9,11H,1-5H2,(H,12,13).
What are the key properties of 1-(hydroxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
1-(hydroxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 186.21 g/mol, XLogP of -0.54, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 175794902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).