6-(4-chlorophenyl)-7-oxo-6-azabicyclo[3.2.1]octane-8-carboxylic acid

C14H14ClNO3 — CID 171984832

IUPAC6-(4-chlorophenyl)-7-oxo-6-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(O)C1C2CCCC1N(c1ccc(Cl)cc1)C2=O
InChIInChI=1S/C14H14ClNO3/c15-8-4-6-9(7-5-8)16-11-3-1-2-10(13(16)17)12(11)14(18)19/h4-7,10-12H,1-3H2,(H,18,19)
InChIKeyCGJQGODIEXWTAB-UHFFFAOYSA-N
MW279.72 g/mol
LogP2.56
Rot. Bonds2

About 6-(4-chlorophenyl)-7-oxo-6-azabicyclo[3.2.1]octane-8-carboxylic acid

6-(4-chlorophenyl)-7-oxo-6-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 171984832) has the molecular formula C14H14ClNO3 and a molecular weight of 279.72 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-7-oxo-6-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name6-(4-chlorophenyl)-7-oxo-6-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID171984832
Molecular FormulaC14H14ClNO3
Molecular Weight279.72 g/mol
Exact Mass279.07
IUPAC Name6-(4-chlorophenyl)-7-oxo-6-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(O)C1C2CCCC1N(c1ccc(Cl)cc1)C2=O
InChIInChI=1S/C14H14ClNO3/c15-8-4-6-9(7-5-8)16-11-3-1-2-10(13(16)17)12(11)14(18)19/h4-7,10-12H,1-3H2,(H,18,19)
InChIKeyCGJQGODIEXWTAB-UHFFFAOYSA-N
XLogP2.56
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-7-oxo-6-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 6-(4-chlorophenyl)-7-oxo-6-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 171984832) is 6-(4-chlorophenyl)-7-oxo-6-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 6-(4-chlorophenyl)-7-oxo-6-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 6-(4-chlorophenyl)-7-oxo-6-azabicyclo[3.2.1]octane-8-carboxylic acid is O=C(O)C1C2CCCC1N(c1ccc(Cl)cc1)C2=O.
What is the InChIKey of 6-(4-chlorophenyl)-7-oxo-6-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is CGJQGODIEXWTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3/c15-8-4-6-9(7-5-8)16-11-3-1-2-10(13(16)17)12(11)14(18)19/h4-7,10-12H,1-3H2,(H,18,19).
What are the key properties of 6-(4-chlorophenyl)-7-oxo-6-azabicyclo[3.2.1]octane-8-carboxylic acid?
6-(4-chlorophenyl)-7-oxo-6-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 279.72 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-7-oxo-6-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 171984832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).