2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]acetic acid

C13H15NO3 — CID 84795976

IUPAC2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(N2CC3CC(C2)O3)cc1
InChIInChI=1S/C13H15NO3/c15-13(16)5-9-1-3-10(4-2-9)14-7-11-6-12(8-14)17-11/h1-4,11-12H,5-8H2,(H,15,16)
InChIKeyQKCWZNPAEYOJLT-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.29
Rot. Bonds3

About 2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]acetic acid

2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]acetic acid (PubChem CID 84795976) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]acetic acid
PubChem CID84795976
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(N2CC3CC(C2)O3)cc1
InChIInChI=1S/C13H15NO3/c15-13(16)5-9-1-3-10(4-2-9)14-7-11-6-12(8-14)17-11/h1-4,11-12H,5-8H2,(H,15,16)
InChIKeyQKCWZNPAEYOJLT-UHFFFAOYSA-N
XLogP1.29
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3-hydroxyazetidin-1-yl)phenyl]acetic acid
CID 83820204
2-[4-(3-ethylazetidin-1-yl)phenyl]acetic acid
CID 79687346
1-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone
CID 84785307
2-[4-(4-methylpiperazin-1-yl)phenyl]acetic acid
CID 28807075
2-[4-(4-acetylpiperazin-1-yl)phenyl]acetic acid
CID 135263317
2-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]acetic acid
CID 79687129
[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]methanol
CID 93023320
[4-(2,6-dimethylmorpholin-4-yl)phenyl]methanol
CID 43121035
2-[4-[6-[[3-[4-(carboxymethyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid
CID 170039394
2-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid
CID 113319880
2-[4-[[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methyl]phenyl]acetic acid
CID 102933414
1-[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone
CID 84785308

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]acetic acid?
The IUPAC name of 2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]acetic acid (CID 84795976) is 2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]acetic acid is O=C(O)Cc1ccc(N2CC3CC(C2)O3)cc1.
What is the InChIKey of 2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]acetic acid?
The InChIKey is QKCWZNPAEYOJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c15-13(16)5-9-1-3-10(4-2-9)14-7-11-6-12(8-14)17-11/h1-4,11-12H,5-8H2,(H,15,16).
What are the key properties of 2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]acetic acid?
2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]acetic acid has a molecular weight of 233.27 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]acetic acid is sourced from PubChem (CID 84795976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).