2-methylpropyl 4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carboxylate

C21H27N3O5 — CID 108568215

IUPAC2-methylpropyl 4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN(C(=O)c2ccc3c(c2)C(=O)N(C(C)C)C3=O)CC1
InChIInChI=1S/C21H27N3O5/c1-13(2)12-29-21(28)23-9-7-22(8-10-23)18(25)15-5-6-16-17(11-15)20(27)24(14(3)4)19(16)26/h5-6,11,13-14H,7-10,12H2,1-4H3
InChIKeyDBNFDCBLRPJQAR-UHFFFAOYSA-N
MW401.46 g/mol
LogP2.24
Rot. Bonds4

About 2-methylpropyl 4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carboxylate

2-methylpropyl 4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carboxylate (PubChem CID 108568215) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-methylpropyl 4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carboxylate
PubChem CID108568215
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name2-methylpropyl 4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN(C(=O)c2ccc3c(c2)C(=O)N(C(C)C)C3=O)CC1
InChIInChI=1S/C21H27N3O5/c1-13(2)12-29-21(28)23-9-7-22(8-10-23)18(25)15-5-6-16-17(11-15)20(27)24(14(3)4)19(16)26/h5-6,11,13-14H,7-10,12H2,1-4H3
InChIKeyDBNFDCBLRPJQAR-UHFFFAOYSA-N
XLogP2.24
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methylpropyl 4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carboxylate with MolForge

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Related Compounds

5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione
CID 108533723
ethyl 4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazin-1-yl]-4-oxobutanoate
CID 108568210
5-[4-(4-methylbenzoyl)-1,4-diazepane-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione
CID 108543989
[4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carbonyl]phenyl] ethyl carbonate
CID 108929534
3-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazin-1-yl]-3-oxopropanenitrile
CID 108533025
N-[1-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperidin-4-yl]-3-methylbutanamide
CID 108549524
5-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione
CID 108534422
2-methylpropyl 4-(4-phenylbenzoyl)piperazine-1-carboxylate
CID 108567740
butyl 4-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carboxylate
CID 108568251
2-methylpropyl 4-(4-bromobenzoyl)piperazine-1-carboxylate
CID 108567941
2-propan-2-yl-5-[4-(pyrazine-2-carbonyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 108534932
5-(3-methoxypyrrolidine-1-carbonyl)-2-propan-2-ylisoindole-1,3-dione
CID 108754153

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carboxylate (CID 108568215) is 2-methylpropyl 4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carboxylate is CC(C)COC(=O)N1CCN(C(=O)c2ccc3c(c2)C(=O)N(C(C)C)C3=O)CC1.
What is the InChIKey of 2-methylpropyl 4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carboxylate?
The InChIKey is DBNFDCBLRPJQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-13(2)12-29-21(28)23-9-7-22(8-10-23)18(25)15-5-6-16-17(11-15)20(27)24(14(3)4)19(16)26/h5-6,11,13-14H,7-10,12H2,1-4H3.
What are the key properties of 2-methylpropyl 4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carboxylate?
2-methylpropyl 4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 108568215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).