1-[3-(hydroxymethyl)pentan-3-yl]-3,4-dimethylpyrrolidine-2,5-dione

C12H21NO3 — CID 103500948

IUPAC1-[3-(hydroxymethyl)pentan-3-yl]-3,4-dimethylpyrrolidine-2,5-dione
SMILESCCC(CC)(CO)N1C(=O)C(C)C(C)C1=O
InChIInChI=1S/C12H21NO3/c1-5-12(6-2,7-14)13-10(15)8(3)9(4)11(13)16/h8-9,14H,5-7H2,1-4H3
InChIKeyFLDWRBCOGBNGRL-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.18
Rot. Bonds4

About 1-[3-(hydroxymethyl)pentan-3-yl]-3,4-dimethylpyrrolidine-2,5-dione

1-[3-(hydroxymethyl)pentan-3-yl]-3,4-dimethylpyrrolidine-2,5-dione (PubChem CID 103500948) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)pentan-3-yl]-3,4-dimethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)pentan-3-yl]-3,4-dimethylpyrrolidine-2,5-dione
PubChem CID103500948
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name1-[3-(hydroxymethyl)pentan-3-yl]-3,4-dimethylpyrrolidine-2,5-dione
SMILESCCC(CC)(CO)N1C(=O)C(C)C(C)C1=O
InChIInChI=1S/C12H21NO3/c1-5-12(6-2,7-14)13-10(15)8(3)9(4)11(13)16/h8-9,14H,5-7H2,1-4H3
InChIKeyFLDWRBCOGBNGRL-UHFFFAOYSA-N
XLogP1.18
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.18
H-Bond Donors ≤ 51
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 1-[3-(hydroxymethyl)pentan-3-yl]-3,4-dimethylpyrrolidine-2,5-dione?
The IUPAC name of 1-[3-(hydroxymethyl)pentan-3-yl]-3,4-dimethylpyrrolidine-2,5-dione (CID 103500948) is 1-[3-(hydroxymethyl)pentan-3-yl]-3,4-dimethylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[3-(hydroxymethyl)pentan-3-yl]-3,4-dimethylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[3-(hydroxymethyl)pentan-3-yl]-3,4-dimethylpyrrolidine-2,5-dione is CCC(CC)(CO)N1C(=O)C(C)C(C)C1=O.
What is the InChIKey of 1-[3-(hydroxymethyl)pentan-3-yl]-3,4-dimethylpyrrolidine-2,5-dione?
The InChIKey is FLDWRBCOGBNGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-5-12(6-2,7-14)13-10(15)8(3)9(4)11(13)16/h8-9,14H,5-7H2,1-4H3.
What are the key properties of 1-[3-(hydroxymethyl)pentan-3-yl]-3,4-dimethylpyrrolidine-2,5-dione?
1-[3-(hydroxymethyl)pentan-3-yl]-3,4-dimethylpyrrolidine-2,5-dione has a molecular weight of 227.30 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)pentan-3-yl]-3,4-dimethylpyrrolidine-2,5-dione is sourced from PubChem (CID 103500948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).