5-[1-(4-fluorophenyl)propan-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

C15H19FN2O2 — CID 69150132

IUPAC5-[1-(4-fluorophenyl)propan-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(Cc1ccc(F)cc1)N1CC2CC1CN2C(=O)O
InChIInChI=1S/C15H19FN2O2/c1-10(6-11-2-4-12(16)5-3-11)17-8-14-7-13(17)9-18(14)15(19)20/h2-5,10,13-14H,6-9H2,1H3,(H,19,20)
InChIKeyMQUJQNASLAFXAD-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.19
Rot. Bonds3

About 5-[1-(4-fluorophenyl)propan-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

5-[1-(4-fluorophenyl)propan-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 69150132) has the molecular formula C15H19FN2O2 and a molecular weight of 278.33 g/mol. Its IUPAC name is 5-[1-(4-fluorophenyl)propan-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-(4-fluorophenyl)propan-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID69150132
Molecular FormulaC15H19FN2O2
Molecular Weight278.33 g/mol
Exact Mass278.14
IUPAC Name5-[1-(4-fluorophenyl)propan-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(Cc1ccc(F)cc1)N1CC2CC1CN2C(=O)O
InChIInChI=1S/C15H19FN2O2/c1-10(6-11-2-4-12(16)5-3-11)17-8-14-7-13(17)9-18(14)15(19)20/h2-5,10,13-14H,6-9H2,1H3,(H,19,20)
InChIKeyMQUJQNASLAFXAD-UHFFFAOYSA-N
XLogP2.19
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-fluorophenyl)propan-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 5-[1-(4-fluorophenyl)propan-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (CID 69150132) is 5-[1-(4-fluorophenyl)propan-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 5-[1-(4-fluorophenyl)propan-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 5-[1-(4-fluorophenyl)propan-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is CC(Cc1ccc(F)cc1)N1CC2CC1CN2C(=O)O.
What is the InChIKey of 5-[1-(4-fluorophenyl)propan-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is MQUJQNASLAFXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O2/c1-10(6-11-2-4-12(16)5-3-11)17-8-14-7-13(17)9-18(14)15(19)20/h2-5,10,13-14H,6-9H2,1H3,(H,19,20).
What are the key properties of 5-[1-(4-fluorophenyl)propan-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
5-[1-(4-fluorophenyl)propan-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 278.33 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-fluorophenyl)propan-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 69150132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).