2-methylpropyl 4-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carboxylate

C19H22N4O7 — CID 108569641

IUPAC2-methylpropyl 4-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN(C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)CC1
InChIInChI=1S/C19H22N4O7/c1-12(2)11-30-19(27)21-7-5-20(6-8-21)16(24)10-22-17(25)14-4-3-13(23(28)29)9-15(14)18(22)26/h3-4,9,12H,5-8,10-11H2,1-2H3
InChIKeyQOTVJGXMMUACDI-UHFFFAOYSA-N
MW418.41 g/mol
LogP1.13
Rot. Bonds5

About 2-methylpropyl 4-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carboxylate

2-methylpropyl 4-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carboxylate (PubChem CID 108569641) has the molecular formula C19H22N4O7 and a molecular weight of 418.41 g/mol. Its IUPAC name is 2-methylpropyl 4-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carboxylate
PubChem CID108569641
Molecular FormulaC19H22N4O7
Molecular Weight418.41 g/mol
Exact Mass418.15
IUPAC Name2-methylpropyl 4-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN(C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)CC1
InChIInChI=1S/C19H22N4O7/c1-12(2)11-30-19(27)21-7-5-20(6-8-21)16(24)10-22-17(25)14-4-3-13(23(28)29)9-15(14)18(22)26/h3-4,9,12H,5-8,10-11H2,1-2H3
InChIKeyQOTVJGXMMUACDI-UHFFFAOYSA-N
XLogP1.13
TPSA130.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-(2-chloropropanoyl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 108569648
5-nitro-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindole-1,3-dione
CID 2706931
2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 2706933
2-[2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 108536816
2-[2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 108934965
5-nitro-2-[2-oxo-2-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]ethyl]isoindole-1,3-dione
CID 108543719
prop-2-enyl 4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate
CID 108569661
2-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 27999922
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 9490977
2,2,2-trifluoro-N-[[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]methyl]acetamide
CID 108932792
2-[2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 108742590

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carboxylate (CID 108569641) is 2-methylpropyl 4-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carboxylate is CC(C)COC(=O)N1CCN(C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)CC1.
What is the InChIKey of 2-methylpropyl 4-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carboxylate?
The InChIKey is QOTVJGXMMUACDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O7/c1-12(2)11-30-19(27)21-7-5-20(6-8-21)16(24)10-22-17(25)14-4-3-13(23(28)29)9-15(14)18(22)26/h3-4,9,12H,5-8,10-11H2,1-2H3.
What are the key properties of 2-methylpropyl 4-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carboxylate?
2-methylpropyl 4-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carboxylate has a molecular weight of 418.41 g/mol, XLogP of 1.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 108569641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).