3-[3-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-5,5-dimethylimidazolidine-2,4-dione

C13H21F2N3O3 — CID 154741456

IUPAC3-[3-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCC1(C)NC(=O)N(CCCN2CC(F)(F)CC2CO)C1=O
InChIInChI=1S/C13H21F2N3O3/c1-12(2)10(20)18(11(21)16-12)5-3-4-17-8-13(14,15)6-9(17)7-19/h9,19H,3-8H2,1-2H3,(H,16,21)
InChIKeyFAKSVWPSRUGPHD-UHFFFAOYSA-N
MW305.33 g/mol
LogP0.41
Rot. Bonds5

About 3-[3-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-5,5-dimethylimidazolidine-2,4-dione

3-[3-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-5,5-dimethylimidazolidine-2,4-dione (PubChem CID 154741456) has the molecular formula C13H21F2N3O3 and a molecular weight of 305.33 g/mol. Its IUPAC name is 3-[3-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-5,5-dimethylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[3-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-5,5-dimethylimidazolidine-2,4-dione
PubChem CID154741456
Molecular FormulaC13H21F2N3O3
Molecular Weight305.33 g/mol
Exact Mass305.16
IUPAC Name3-[3-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCC1(C)NC(=O)N(CCCN2CC(F)(F)CC2CO)C1=O
InChIInChI=1S/C13H21F2N3O3/c1-12(2)10(20)18(11(21)16-12)5-3-4-17-8-13(14,15)6-9(17)7-19/h9,19H,3-8H2,1-2H3,(H,16,21)
InChIKeyFAKSVWPSRUGPHD-UHFFFAOYSA-N
XLogP0.41
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-5,5-dimethylimidazolidine-2,4-dione?
The IUPAC name of 3-[3-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-5,5-dimethylimidazolidine-2,4-dione (CID 154741456) is 3-[3-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-5,5-dimethylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[3-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-5,5-dimethylimidazolidine-2,4-dione?
The canonical SMILES for 3-[3-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-5,5-dimethylimidazolidine-2,4-dione is CC1(C)NC(=O)N(CCCN2CC(F)(F)CC2CO)C1=O.
What is the InChIKey of 3-[3-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-5,5-dimethylimidazolidine-2,4-dione?
The InChIKey is FAKSVWPSRUGPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2N3O3/c1-12(2)10(20)18(11(21)16-12)5-3-4-17-8-13(14,15)6-9(17)7-19/h9,19H,3-8H2,1-2H3,(H,16,21).
What are the key properties of 3-[3-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-5,5-dimethylimidazolidine-2,4-dione?
3-[3-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 305.33 g/mol, XLogP of 0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 154741456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).