2-[8-(2-hydroxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

C16H19NO4 — CID 79612461

IUPAC2-[8-(2-hydroxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESO=C(O)CC1CC2CCC(C1)N2C(=O)c1ccccc1O
InChIInChI=1S/C16H19NO4/c18-14-4-2-1-3-13(14)16(21)17-11-5-6-12(17)8-10(7-11)9-15(19)20/h1-4,10-12,18H,5-9H2,(H,19,20)
InChIKeyZLZLQABGCTZGLM-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.25
Rot. Bonds3

About 2-[8-(2-hydroxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

2-[8-(2-hydroxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (PubChem CID 79612461) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[8-(2-hydroxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[8-(2-hydroxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
PubChem CID79612461
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name2-[8-(2-hydroxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESO=C(O)CC1CC2CCC(C1)N2C(=O)c1ccccc1O
InChIInChI=1S/C16H19NO4/c18-14-4-2-1-3-13(14)16(21)17-11-5-6-12(17)8-10(7-11)9-15(19)20/h1-4,10-12,18H,5-9H2,(H,19,20)
InChIKeyZLZLQABGCTZGLM-UHFFFAOYSA-N
XLogP2.25
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(2-hydroxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The IUPAC name of 2-[8-(2-hydroxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (CID 79612461) is 2-[8-(2-hydroxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.
What is the SMILES notation for 2-[8-(2-hydroxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The canonical SMILES for 2-[8-(2-hydroxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is O=C(O)CC1CC2CCC(C1)N2C(=O)c1ccccc1O.
What is the InChIKey of 2-[8-(2-hydroxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The InChIKey is ZLZLQABGCTZGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c18-14-4-2-1-3-13(14)16(21)17-11-5-6-12(17)8-10(7-11)9-15(19)20/h1-4,10-12,18H,5-9H2,(H,19,20).
What are the key properties of 2-[8-(2-hydroxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
2-[8-(2-hydroxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid has a molecular weight of 289.33 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(2-hydroxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is sourced from PubChem (CID 79612461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).