methyl 4-[(3-oxospiro[isoindole-1,4'-piperidine]-2-yl)methyl]benzoate

C21H22N2O3 — CID 139460074

IUPACmethyl 4-[(3-oxospiro[isoindole-1,4'-piperidine]-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)c3ccccc3C23CCNCC3)cc1
InChIInChI=1S/C21H22N2O3/c1-26-20(25)16-8-6-15(7-9-16)14-23-19(24)17-4-2-3-5-18(17)21(23)10-12-22-13-11-21/h2-9,22H,10-14H2,1H3
InChIKeyUNTZLMWDCWIRJJ-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.71
Rot. Bonds3

About methyl 4-[(3-oxospiro[isoindole-1,4'-piperidine]-2-yl)methyl]benzoate

methyl 4-[(3-oxospiro[isoindole-1,4'-piperidine]-2-yl)methyl]benzoate (PubChem CID 139460074) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is methyl 4-[(3-oxospiro[isoindole-1,4'-piperidine]-2-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-oxospiro[isoindole-1,4'-piperidine]-2-yl)methyl]benzoate
PubChem CID139460074
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Namemethyl 4-[(3-oxospiro[isoindole-1,4'-piperidine]-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)c3ccccc3C23CCNCC3)cc1
InChIInChI=1S/C21H22N2O3/c1-26-20(25)16-8-6-15(7-9-16)14-23-19(24)17-4-2-3-5-18(17)21(23)10-12-22-13-11-21/h2-9,22H,10-14H2,1H3
InChIKeyUNTZLMWDCWIRJJ-UHFFFAOYSA-N
XLogP2.71
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-hydroxy-4-[(3-oxospiro[isoindole-1,4'-piperidine]-2-yl)methyl]benzamide
CID 139451627
N-hydroxy-4-[(1'-methyl-3-oxospiro[isoindole-1,4'-piperidine]-2-yl)methyl]benzamide
CID 139460087
N-hydroxy-4-[[1'-(1-hydroxyethyl)-3-oxospiro[isoindole-1,4'-piperidine]-2-yl]methyl]benzamide
CID 139460088
ethane;2-[(2E,5Z)-2-methylhepta-2,5-dienyl]spiro[isoindole-3,4'-piperidine]-1-one
CID 143404370
methyl 4-[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]benzoate
CID 102121064
methyl 4-[(2-oxo-1-pyridinyl)methyl]benzoate
CID 28833817
methyl 4-[(2,2,4-trioxo-1H-2λ6,3-benzothiazin-3-yl)methyl]benzoate
CID 51100967
methyl 4-[[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]methyl]benzoate
CID 2705977
2-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-[2-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxospiro[isoindole-1,4'-piperidine]-1'-yl]-N,N-dimethyl-3-oxospiro[isoindole-1,4'-piperidine]-1'-carboxamide
CID 139460050
methyl 4-[[3-oxo-8-(2-phenylacetyl)-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate
CID 67166092
methyl 4-[[(4-methylpiperidine-4-carbonyl)amino]methyl]benzoate
CID 63122386
methyl 4-[(2-oxospiro[indole-3,3'-oxolane]-1-yl)methyl]benzoate
CID 139460504

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-oxospiro[isoindole-1,4'-piperidine]-2-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(3-oxospiro[isoindole-1,4'-piperidine]-2-yl)methyl]benzoate (CID 139460074) is methyl 4-[(3-oxospiro[isoindole-1,4'-piperidine]-2-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(3-oxospiro[isoindole-1,4'-piperidine]-2-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(3-oxospiro[isoindole-1,4'-piperidine]-2-yl)methyl]benzoate is COC(=O)c1ccc(CN2C(=O)c3ccccc3C23CCNCC3)cc1.
What is the InChIKey of methyl 4-[(3-oxospiro[isoindole-1,4'-piperidine]-2-yl)methyl]benzoate?
The InChIKey is UNTZLMWDCWIRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-26-20(25)16-8-6-15(7-9-16)14-23-19(24)17-4-2-3-5-18(17)21(23)10-12-22-13-11-21/h2-9,22H,10-14H2,1H3.
What are the key properties of methyl 4-[(3-oxospiro[isoindole-1,4'-piperidine]-2-yl)methyl]benzoate?
methyl 4-[(3-oxospiro[isoindole-1,4'-piperidine]-2-yl)methyl]benzoate has a molecular weight of 350.42 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-oxospiro[isoindole-1,4'-piperidine]-2-yl)methyl]benzoate is sourced from PubChem (CID 139460074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).