3-[(3-oxospiro[isoindole-1,3'-oxetane]-2-yl)methyl]benzoic acid

C18H15NO4 — CID 178053184

IUPAC3-[(3-oxospiro[isoindole-1,3'-oxetane]-2-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2C(=O)c3ccccc3C23COC3)c1
InChIInChI=1S/C18H15NO4/c20-16-14-6-1-2-7-15(14)18(10-23-11-18)19(16)9-12-4-3-5-13(8-12)17(21)22/h1-8H,9-11H2,(H,21,22)
InChIKeyMVCVCWMHARQFBM-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.27
Rot. Bonds3

About 3-[(3-oxospiro[isoindole-1,3'-oxetane]-2-yl)methyl]benzoic acid

3-[(3-oxospiro[isoindole-1,3'-oxetane]-2-yl)methyl]benzoic acid (PubChem CID 178053184) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is 3-[(3-oxospiro[isoindole-1,3'-oxetane]-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-oxospiro[isoindole-1,3'-oxetane]-2-yl)methyl]benzoic acid
PubChem CID178053184
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name3-[(3-oxospiro[isoindole-1,3'-oxetane]-2-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2C(=O)c3ccccc3C23COC3)c1
InChIInChI=1S/C18H15NO4/c20-16-14-6-1-2-7-15(14)18(10-23-11-18)19(16)9-12-4-3-5-13(8-12)17(21)22/h1-8H,9-11H2,(H,21,22)
InChIKeyMVCVCWMHARQFBM-UHFFFAOYSA-N
XLogP2.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-hydroxy-4-[(1'-methyl-3-oxospiro[isoindole-1,4'-piperidine]-2-yl)methyl]benzamide
CID 139460087
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzoic acid
CID 79873803
3-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]benzoic acid
CID 107409441
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
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3-[(4-oxo-1-pyridinyl)methyl]benzoic acid
CID 62880330
N-hydroxy-4-[(3-oxospiro[isoindole-1,4'-piperidine]-2-yl)methyl]benzamide
CID 139451627
3-[(7-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]benzoic acid
CID 82055361
3-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzoic acid
CID 28824086
methyl 4-[(3-oxospiro[isoindole-1,4'-piperidine]-2-yl)methyl]benzoate
CID 139460074
bis[3-(morpholin-4-ylmethyl)phenyl]methanone
CID 152548032
3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid
CID 87689236

Frequently Asked Questions

What is the IUPAC name of 3-[(3-oxospiro[isoindole-1,3'-oxetane]-2-yl)methyl]benzoic acid?
The IUPAC name of 3-[(3-oxospiro[isoindole-1,3'-oxetane]-2-yl)methyl]benzoic acid (CID 178053184) is 3-[(3-oxospiro[isoindole-1,3'-oxetane]-2-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(3-oxospiro[isoindole-1,3'-oxetane]-2-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(3-oxospiro[isoindole-1,3'-oxetane]-2-yl)methyl]benzoic acid is O=C(O)c1cccc(CN2C(=O)c3ccccc3C23COC3)c1.
What is the InChIKey of 3-[(3-oxospiro[isoindole-1,3'-oxetane]-2-yl)methyl]benzoic acid?
The InChIKey is MVCVCWMHARQFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c20-16-14-6-1-2-7-15(14)18(10-23-11-18)19(16)9-12-4-3-5-13(8-12)17(21)22/h1-8H,9-11H2,(H,21,22).
What are the key properties of 3-[(3-oxospiro[isoindole-1,3'-oxetane]-2-yl)methyl]benzoic acid?
3-[(3-oxospiro[isoindole-1,3'-oxetane]-2-yl)methyl]benzoic acid has a molecular weight of 309.32 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-oxospiro[isoindole-1,3'-oxetane]-2-yl)methyl]benzoic acid is sourced from PubChem (CID 178053184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).