methyl 1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]piperazine-2-carboxylate

C17H19N3O5 — CID 156850093

IUPACmethyl 1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]piperazine-2-carboxylate
SMILESCOC(=O)C1CNCCN1C(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H19N3O5/c1-25-17(24)13-10-18-7-9-19(13)14(21)6-8-20-15(22)11-4-2-3-5-12(11)16(20)23/h2-5,13,18H,6-10H2,1H3
InChIKeyDEDDHFJGMBWVAJ-UHFFFAOYSA-N
MW345.36 g/mol
LogP-0.35
Rot. Bonds4

About methyl 1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]piperazine-2-carboxylate

methyl 1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]piperazine-2-carboxylate (PubChem CID 156850093) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is methyl 1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]piperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]piperazine-2-carboxylate
PubChem CID156850093
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Namemethyl 1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]piperazine-2-carboxylate
SMILESCOC(=O)C1CNCCN1C(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H19N3O5/c1-25-17(24)13-10-18-7-9-19(13)14(21)6-8-20-15(22)11-4-2-3-5-12(11)16(20)23/h2-5,13,18H,6-10H2,1H3
InChIKeyDEDDHFJGMBWVAJ-UHFFFAOYSA-N
XLogP-0.35
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[2-(4-ethylphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 120741479
2-[3-[2-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione;hydrochloride
CID 120802401
1-O-benzyl 2-O-methyl piperazine-1,2-dicarboxylate
CID 14751355
methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepane-1-carboxylate
CID 110798783
1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 42925962
methyl 1-benzylpiperazine-2-carboxylate
CID 22721935
methyl (2S)-1-[6-(1,3-dioxoisoindol-2-yl)hexanoyl]-5-hydroxypyrrolidine-2-carboxylate
CID 146254122
methyl 1-benzylpiperazine-2-carboxylate;hydrochloride
CID 53487359
2-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)propyl]isoindole-1,3-dione
CID 110727933
methyl (4R)-3-[2-(1,3-dioxoisoindol-2-yl)acetyl]-1,3-thiazolidine-4-carboxylate
CID 95989117
2-(3-morpholin-4-yl-3-oxopropyl)isoindole-1,3-dione
CID 594743
2-[3-(1,3-dioxoisoindol-2-yl)-3-oxopropyl]isoindole-1,3-dione
CID 23374871

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]piperazine-2-carboxylate?
The IUPAC name of methyl 1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]piperazine-2-carboxylate (CID 156850093) is methyl 1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]piperazine-2-carboxylate.
What is the SMILES notation for methyl 1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]piperazine-2-carboxylate?
The canonical SMILES for methyl 1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]piperazine-2-carboxylate is COC(=O)C1CNCCN1C(=O)CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]piperazine-2-carboxylate?
The InChIKey is DEDDHFJGMBWVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-25-17(24)13-10-18-7-9-19(13)14(21)6-8-20-15(22)11-4-2-3-5-12(11)16(20)23/h2-5,13,18H,6-10H2,1H3.
What are the key properties of methyl 1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]piperazine-2-carboxylate?
methyl 1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]piperazine-2-carboxylate has a molecular weight of 345.36 g/mol, XLogP of -0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]piperazine-2-carboxylate is sourced from PubChem (CID 156850093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).