methyl 4-[[3-[(1,3-dioxoisoindol-2-yl)methyl]piperidin-1-yl]methyl]benzoate

C23H24N2O4 — CID 18933367

IUPACmethyl 4-[[3-[(1,3-dioxoisoindol-2-yl)methyl]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCCC(CN3C(=O)c4ccccc4C3=O)C2)cc1
InChIInChI=1S/C23H24N2O4/c1-29-23(28)18-10-8-16(9-11-18)13-24-12-4-5-17(14-24)15-25-21(26)19-6-2-3-7-20(19)22(25)27/h2-3,6-11,17H,4-5,12-15H2,1H3
InChIKeyMMVIYLYTNCBTNI-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.98
Rot. Bonds5

About methyl 4-[[3-[(1,3-dioxoisoindol-2-yl)methyl]piperidin-1-yl]methyl]benzoate

methyl 4-[[3-[(1,3-dioxoisoindol-2-yl)methyl]piperidin-1-yl]methyl]benzoate (PubChem CID 18933367) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is methyl 4-[[3-[(1,3-dioxoisoindol-2-yl)methyl]piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[(1,3-dioxoisoindol-2-yl)methyl]piperidin-1-yl]methyl]benzoate
PubChem CID18933367
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Namemethyl 4-[[3-[(1,3-dioxoisoindol-2-yl)methyl]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCCC(CN3C(=O)c4ccccc4C3=O)C2)cc1
InChIInChI=1S/C23H24N2O4/c1-29-23(28)18-10-8-16(9-11-18)13-24-12-4-5-17(14-24)15-25-21(26)19-6-2-3-7-20(19)22(25)27/h2-3,6-11,17H,4-5,12-15H2,1H3
InChIKeyMMVIYLYTNCBTNI-UHFFFAOYSA-N
XLogP2.98
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[3-[(1,3-dioxoisoindol-2-yl)methyl]piperidin-1-yl]methyl]benzoate with MolForge

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Related Compounds

2-[1-[(4-methoxycarbonylphenyl)methyl]piperidin-3-yl]acetic acid
CID 65060247
methyl 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzoate
CID 782095
methyl 4-[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]benzoate
CID 102121064
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
tert-butyl (3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]piperidine-1-carboxylate
CID 146286092
methyl 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]benzoate
CID 45227471
methyl 1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-3-carboxylate
CID 112730539
methyl 4-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]benzoate
CID 46474036
methyl 4-[[3-(3-methoxybenzoyl)piperidin-1-yl]methyl]benzoate
CID 45242351
methyl 4-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]benzoate
CID 114512769
2-[(3R)-1-benzylpiperidin-3-yl]acetic acid
CID 86313785
methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate
CID 79038440

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(1,3-dioxoisoindol-2-yl)methyl]piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[3-[(1,3-dioxoisoindol-2-yl)methyl]piperidin-1-yl]methyl]benzoate (CID 18933367) is methyl 4-[[3-[(1,3-dioxoisoindol-2-yl)methyl]piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-[(1,3-dioxoisoindol-2-yl)methyl]piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-[(1,3-dioxoisoindol-2-yl)methyl]piperidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCCC(CN3C(=O)c4ccccc4C3=O)C2)cc1.
What is the InChIKey of methyl 4-[[3-[(1,3-dioxoisoindol-2-yl)methyl]piperidin-1-yl]methyl]benzoate?
The InChIKey is MMVIYLYTNCBTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-29-23(28)18-10-8-16(9-11-18)13-24-12-4-5-17(14-24)15-25-21(26)19-6-2-3-7-20(19)22(25)27/h2-3,6-11,17H,4-5,12-15H2,1H3.
What are the key properties of methyl 4-[[3-[(1,3-dioxoisoindol-2-yl)methyl]piperidin-1-yl]methyl]benzoate?
methyl 4-[[3-[(1,3-dioxoisoindol-2-yl)methyl]piperidin-1-yl]methyl]benzoate has a molecular weight of 392.46 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(1,3-dioxoisoindol-2-yl)methyl]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 18933367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).