[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate

C24H24N2O5 — CID 7738702

IUPAC[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
SMILESC[C@H]1CCCN(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)C1
InChIInChI=1S/C24H24N2O5/c1-16-6-5-11-25(13-16)21(27)15-31-24(30)18-9-10-19-20(12-18)23(29)26(22(19)28)14-17-7-3-2-4-8-17/h2-4,7-10,12,16H,5-6,11,13-15H2,1H3/t16-/m0/s1
InChIKeyJVESYRSIVIIMGB-INIZCTEOSA-N
MW420.47 g/mol
LogP2.90
Rot. Bonds5

About [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate

[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 7738702) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID7738702
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Name[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
SMILESC[C@H]1CCCN(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)C1
InChIInChI=1S/C24H24N2O5/c1-16-6-5-11-25(13-16)21(27)15-31-24(30)18-9-10-19-20(12-18)23(29)26(22(19)28)14-17-7-3-2-4-8-17/h2-4,7-10,12,16H,5-6,11,13-15H2,1H3/t16-/m0/s1
InChIKeyJVESYRSIVIIMGB-INIZCTEOSA-N
XLogP2.90
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(methylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 31198481
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-benzoylbenzoate
CID 18078989
[2-(cyclopropylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 2489761
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 9107081
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methylbenzoate
CID 2355163
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-phenoxybenzoate
CID 17409284
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methylbenzoate
CID 2401543
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 41094033
(1,3-dioxoisoindol-2-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 4020226
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 7738693
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 7738458
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 2590344

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate (CID 7738702) is [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate is C[C@H]1CCCN(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)C1.
What is the InChIKey of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is JVESYRSIVIIMGB-INIZCTEOSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-16-6-5-11-25(13-16)21(27)15-31-24(30)18-9-10-19-20(12-18)23(29)26(22(19)28)14-17-7-3-2-4-8-17/h2-4,7-10,12,16H,5-6,11,13-15H2,1H3/t16-/m0/s1.
What are the key properties of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 420.47 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 7738702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).