1-azabicyclo[3.2.1]octane-8-carboxylic acid;pyrimidine

C12H17N3O2 — CID 161399216

IUPAC1-azabicyclo[3.2.1]octane-8-carboxylic acid;pyrimidine
SMILESO=C(O)C1C2CCCN1CC2.c1cncnc1
InChIInChI=1S/C8H13NO2.C4H4N2/c10-8(11)7-6-2-1-4-9(7)5-3-6;1-2-5-4-6-3-1/h6-7H,1-5H2,(H,10,11);1-4H
InChIKeyVTZZPJIUWUNIAZ-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.03
Rot. Bonds1

About 1-azabicyclo[3.2.1]octane-8-carboxylic acid;pyrimidine

1-azabicyclo[3.2.1]octane-8-carboxylic acid;pyrimidine (PubChem CID 161399216) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 1-azabicyclo[3.2.1]octane-8-carboxylic acid;pyrimidine.

Molecular Properties

Compound Name1-azabicyclo[3.2.1]octane-8-carboxylic acid;pyrimidine
PubChem CID161399216
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name1-azabicyclo[3.2.1]octane-8-carboxylic acid;pyrimidine
SMILESO=C(O)C1C2CCCN1CC2.c1cncnc1
InChIInChI=1S/C8H13NO2.C4H4N2/c10-8(11)7-6-2-1-4-9(7)5-3-6;1-2-5-4-6-3-1/h6-7H,1-5H2,(H,10,11);1-4H
InChIKeyVTZZPJIUWUNIAZ-UHFFFAOYSA-N
XLogP1.03
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[3.2.1]octane-8-carboxylic acid;pyrimidine?
The IUPAC name of 1-azabicyclo[3.2.1]octane-8-carboxylic acid;pyrimidine (CID 161399216) is 1-azabicyclo[3.2.1]octane-8-carboxylic acid;pyrimidine.
What is the SMILES notation for 1-azabicyclo[3.2.1]octane-8-carboxylic acid;pyrimidine?
The canonical SMILES for 1-azabicyclo[3.2.1]octane-8-carboxylic acid;pyrimidine is O=C(O)C1C2CCCN1CC2.c1cncnc1.
What is the InChIKey of 1-azabicyclo[3.2.1]octane-8-carboxylic acid;pyrimidine?
The InChIKey is VTZZPJIUWUNIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2.C4H4N2/c10-8(11)7-6-2-1-4-9(7)5-3-6;1-2-5-4-6-3-1/h6-7H,1-5H2,(H,10,11);1-4H.
What are the key properties of 1-azabicyclo[3.2.1]octane-8-carboxylic acid;pyrimidine?
1-azabicyclo[3.2.1]octane-8-carboxylic acid;pyrimidine has a molecular weight of 235.29 g/mol, XLogP of 1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[3.2.1]octane-8-carboxylic acid;pyrimidine is sourced from PubChem (CID 161399216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).