4-chloro-2-[1-(3-methylbutanoyl)pyrrolidin-3-yl]isoindole-1,3-dione

C17H19ClN2O3 — CID 113082847

IUPAC4-chloro-2-[1-(3-methylbutanoyl)pyrrolidin-3-yl]isoindole-1,3-dione
SMILESCC(C)CC(=O)N1CCC(N2C(=O)c3cccc(Cl)c3C2=O)C1
InChIInChI=1S/C17H19ClN2O3/c1-10(2)8-14(21)19-7-6-11(9-19)20-16(22)12-4-3-5-13(18)15(12)17(20)23/h3-5,10-11H,6-9H2,1-2H3
InChIKeyKCBHOUJMQFVYDT-UHFFFAOYSA-N
MW334.80 g/mol
LogP2.58
Rot. Bonds3

About 4-chloro-2-[1-(3-methylbutanoyl)pyrrolidin-3-yl]isoindole-1,3-dione

4-chloro-2-[1-(3-methylbutanoyl)pyrrolidin-3-yl]isoindole-1,3-dione (PubChem CID 113082847) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is 4-chloro-2-[1-(3-methylbutanoyl)pyrrolidin-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-chloro-2-[1-(3-methylbutanoyl)pyrrolidin-3-yl]isoindole-1,3-dione
PubChem CID113082847
Molecular FormulaC17H19ClN2O3
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC Name4-chloro-2-[1-(3-methylbutanoyl)pyrrolidin-3-yl]isoindole-1,3-dione
SMILESCC(C)CC(=O)N1CCC(N2C(=O)c3cccc(Cl)c3C2=O)C1
InChIInChI=1S/C17H19ClN2O3/c1-10(2)8-14(21)19-7-6-11(9-19)20-16(22)12-4-3-5-13(18)15(12)17(20)23/h3-5,10-11H,6-9H2,1-2H3
InChIKeyKCBHOUJMQFVYDT-UHFFFAOYSA-N
XLogP2.58
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-(3-methylbutanoyl)pyrrolidin-3-yl]isoindole-1,3-dione?
The IUPAC name of 4-chloro-2-[1-(3-methylbutanoyl)pyrrolidin-3-yl]isoindole-1,3-dione (CID 113082847) is 4-chloro-2-[1-(3-methylbutanoyl)pyrrolidin-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 4-chloro-2-[1-(3-methylbutanoyl)pyrrolidin-3-yl]isoindole-1,3-dione?
The canonical SMILES for 4-chloro-2-[1-(3-methylbutanoyl)pyrrolidin-3-yl]isoindole-1,3-dione is CC(C)CC(=O)N1CCC(N2C(=O)c3cccc(Cl)c3C2=O)C1.
What is the InChIKey of 4-chloro-2-[1-(3-methylbutanoyl)pyrrolidin-3-yl]isoindole-1,3-dione?
The InChIKey is KCBHOUJMQFVYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3/c1-10(2)8-14(21)19-7-6-11(9-19)20-16(22)12-4-3-5-13(18)15(12)17(20)23/h3-5,10-11H,6-9H2,1-2H3.
What are the key properties of 4-chloro-2-[1-(3-methylbutanoyl)pyrrolidin-3-yl]isoindole-1,3-dione?
4-chloro-2-[1-(3-methylbutanoyl)pyrrolidin-3-yl]isoindole-1,3-dione has a molecular weight of 334.80 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-(3-methylbutanoyl)pyrrolidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 113082847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).