2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)benzoic acid

C13H15NO3 — CID 84795975

IUPAC2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)benzoic acid
SMILESO=C(O)c1ccccc1CN1CC2CC(C1)O2
InChIInChI=1S/C13H15NO3/c15-13(16)12-4-2-1-3-9(12)6-14-7-10-5-11(8-14)17-10/h1-4,10-11H,5-8H2,(H,15,16)
InChIKeyNHHQKBQVZYCDCT-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.36
Rot. Bonds3

About 2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)benzoic acid

2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)benzoic acid (PubChem CID 84795975) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)benzoic acid.

Molecular Properties

Compound Name2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)benzoic acid
PubChem CID84795975
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)benzoic acid
SMILESO=C(O)c1ccccc1CN1CC2CC(C1)O2
InChIInChI=1S/C13H15NO3/c15-13(16)12-4-2-1-3-9(12)6-14-7-10-5-11(8-14)17-10/h1-4,10-11H,5-8H2,(H,15,16)
InChIKeyNHHQKBQVZYCDCT-UHFFFAOYSA-N
XLogP1.36
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 ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzohydrazide
CID 66371242
CID 131887032
CID 131887032
2-[[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]methyl]benzoic acid
CID 110159546
5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzoic acid
CID 66369866
2-[[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]benzoic acid
CID 56711504
2-[(3-carbamoylpiperidin-1-yl)methyl]benzoic acid
CID 43473268
2-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]benzoic acid
CID 56703546
2-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenyl]acetohydrazide
CID 115465539
2-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzoic acid
CID 74238345
2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 107223479
2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]benzoic acid
CID 81204463
2-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid
CID 43415517

Frequently Asked Questions

What is the IUPAC name of 2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)benzoic acid?
The IUPAC name of 2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)benzoic acid (CID 84795975) is 2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)benzoic acid.
What is the SMILES notation for 2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)benzoic acid?
The canonical SMILES for 2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)benzoic acid is O=C(O)c1ccccc1CN1CC2CC(C1)O2.
What is the InChIKey of 2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)benzoic acid?
The InChIKey is NHHQKBQVZYCDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c15-13(16)12-4-2-1-3-9(12)6-14-7-10-5-11(8-14)17-10/h1-4,10-11H,5-8H2,(H,15,16).
What are the key properties of 2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)benzoic acid?
2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)benzoic acid has a molecular weight of 233.27 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)benzoic acid is sourced from PubChem (CID 84795975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).