2-[8-(4-hydroxybutyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

C13H23NO3 — CID 79606159

IUPAC2-[8-(4-hydroxybutyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESO=C(O)CC1CC2CCC(C1)N2CCCCO
InChIInChI=1S/C13H23NO3/c15-6-2-1-5-14-11-3-4-12(14)8-10(7-11)9-13(16)17/h10-12,15H,1-9H2,(H,16,17)
InChIKeyNKLJDFZPYLRNBO-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.48
Rot. Bonds6

About 2-[8-(4-hydroxybutyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

2-[8-(4-hydroxybutyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (PubChem CID 79606159) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 2-[8-(4-hydroxybutyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[8-(4-hydroxybutyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
PubChem CID79606159
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name2-[8-(4-hydroxybutyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESO=C(O)CC1CC2CCC(C1)N2CCCCO
InChIInChI=1S/C13H23NO3/c15-6-2-1-5-14-11-3-4-12(14)8-10(7-11)9-13(16)17/h10-12,15H,1-9H2,(H,16,17)
InChIKeyNKLJDFZPYLRNBO-UHFFFAOYSA-N
XLogP1.48
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(4-hydroxybutyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The IUPAC name of 2-[8-(4-hydroxybutyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (CID 79606159) is 2-[8-(4-hydroxybutyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.
What is the SMILES notation for 2-[8-(4-hydroxybutyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The canonical SMILES for 2-[8-(4-hydroxybutyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is O=C(O)CC1CC2CCC(C1)N2CCCCO.
What is the InChIKey of 2-[8-(4-hydroxybutyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The InChIKey is NKLJDFZPYLRNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c15-6-2-1-5-14-11-3-4-12(14)8-10(7-11)9-13(16)17/h10-12,15H,1-9H2,(H,16,17).
What are the key properties of 2-[8-(4-hydroxybutyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
2-[8-(4-hydroxybutyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid has a molecular weight of 241.33 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(4-hydroxybutyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is sourced from PubChem (CID 79606159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).