pentan-2-yl 2-[4-methyl-2,5-dioxo-1-(2,2,2-trifluoroethyl)imidazolidin-4-yl]acetate

C13H19F3N2O4 — CID 162594511

IUPACpentan-2-yl 2-[4-methyl-2,5-dioxo-1-(2,2,2-trifluoroethyl)imidazolidin-4-yl]acetate
SMILESCCCC(C)OC(=O)CC1(C)NC(=O)N(CC(F)(F)F)C1=O
InChIInChI=1S/C13H19F3N2O4/c1-4-5-8(2)22-9(19)6-12(3)10(20)18(11(21)17-12)7-13(14,15)16/h8H,4-7H2,1-3H3,(H,17,21)
InChIKeyJWDWBNAUNZSYMS-UHFFFAOYSA-N
MW324.30 g/mol
LogP1.98
Rot. Bonds6

About pentan-2-yl 2-[4-methyl-2,5-dioxo-1-(2,2,2-trifluoroethyl)imidazolidin-4-yl]acetate

pentan-2-yl 2-[4-methyl-2,5-dioxo-1-(2,2,2-trifluoroethyl)imidazolidin-4-yl]acetate (PubChem CID 162594511) has the molecular formula C13H19F3N2O4 and a molecular weight of 324.30 g/mol. Its IUPAC name is pentan-2-yl 2-[4-methyl-2,5-dioxo-1-(2,2,2-trifluoroethyl)imidazolidin-4-yl]acetate.

Molecular Properties

Compound Namepentan-2-yl 2-[4-methyl-2,5-dioxo-1-(2,2,2-trifluoroethyl)imidazolidin-4-yl]acetate
PubChem CID162594511
Molecular FormulaC13H19F3N2O4
Molecular Weight324.30 g/mol
Exact Mass324.13
IUPAC Namepentan-2-yl 2-[4-methyl-2,5-dioxo-1-(2,2,2-trifluoroethyl)imidazolidin-4-yl]acetate
SMILESCCCC(C)OC(=O)CC1(C)NC(=O)N(CC(F)(F)F)C1=O
InChIInChI=1S/C13H19F3N2O4/c1-4-5-8(2)22-9(19)6-12(3)10(20)18(11(21)17-12)7-13(14,15)16/h8H,4-7H2,1-3H3,(H,17,21)
InChIKeyJWDWBNAUNZSYMS-UHFFFAOYSA-N
XLogP1.98
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze pentan-2-yl 2-[4-methyl-2,5-dioxo-1-(2,2,2-trifluoroethyl)imidazolidin-4-yl]acetate with MolForge

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Related Compounds

2-(1,3-DI-Tert-butyl-2,5-dioxo-imidazolidin-4-YL)-3,3,3-trifluoro-propionic acid ethyl ester
CID 11314570
Ethyl 2-[2,5-dioxo-1,3-di(propan-2-yl)imidazolidin-4-yl]-3,3,3-trifluoropropanoate
CID 45357879
tert-Butyl 2-(4-methyl-2,5-dioxo-1-(2,2,2-trifluoroethyl)imidazolidin-4-yl)acetate
CID 86707726
2-(4-Methyl-2,5-dioxo-1-(2,2,2-trifluoroethyl)imidazolidin-4-yl)acetic acid
CID 86707727
2-[4-Methyl-2,5-dioxo-3-(2,2,2-trifluoroethyl)imidazolidin-4-yl]acetic acid
CID 89921774
ethyl (2S)-2-[(4S)-2,5-dioxo-1,3-di(propan-2-yl)imidazolidin-4-yl]-3,3,3-trifluoropropanoate
CID 11336668
Ethyl 2-[3-[3-(dimethylamino)propyl]-2,5-dioxo-1-propylimidazolidin-4-yl]-3,3,3-trifluoropropanoate
CID 11338010
1-Acetonyl-2,5-dioxo-alpha-ethyl-4-methyl-4-imidazolidineacetic acid ethyl ester
CID 20833905
alpha,1-Diethyl-2,5-dioxo-4-methyl-4-imidazolidineacetic acid ethyl ester
CID 20833911
2,5-Dioxo-alpha-ethyl-4-methyl-1-propyl-4-imidazolidineacetic acid ethyl ester
CID 20833915
2,5-Dioxo-alpha-ethyl-4-methyl-1,4-imidazolidinediacetic acid ethyl ester
CID 24839037
ethyl (2R)-2-[(4S)-2,5-dioxo-1,3-di(propan-2-yl)imidazolidin-4-yl]-3,3,3-trifluoropropanoate
CID 29925641

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl 2-[4-methyl-2,5-dioxo-1-(2,2,2-trifluoroethyl)imidazolidin-4-yl]acetate?
The IUPAC name of pentan-2-yl 2-[4-methyl-2,5-dioxo-1-(2,2,2-trifluoroethyl)imidazolidin-4-yl]acetate (CID 162594511) is pentan-2-yl 2-[4-methyl-2,5-dioxo-1-(2,2,2-trifluoroethyl)imidazolidin-4-yl]acetate.
What is the SMILES notation for pentan-2-yl 2-[4-methyl-2,5-dioxo-1-(2,2,2-trifluoroethyl)imidazolidin-4-yl]acetate?
The canonical SMILES for pentan-2-yl 2-[4-methyl-2,5-dioxo-1-(2,2,2-trifluoroethyl)imidazolidin-4-yl]acetate is CCCC(C)OC(=O)CC1(C)NC(=O)N(CC(F)(F)F)C1=O.
What is the InChIKey of pentan-2-yl 2-[4-methyl-2,5-dioxo-1-(2,2,2-trifluoroethyl)imidazolidin-4-yl]acetate?
The InChIKey is JWDWBNAUNZSYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O4/c1-4-5-8(2)22-9(19)6-12(3)10(20)18(11(21)17-12)7-13(14,15)16/h8H,4-7H2,1-3H3,(H,17,21).
What are the key properties of pentan-2-yl 2-[4-methyl-2,5-dioxo-1-(2,2,2-trifluoroethyl)imidazolidin-4-yl]acetate?
pentan-2-yl 2-[4-methyl-2,5-dioxo-1-(2,2,2-trifluoroethyl)imidazolidin-4-yl]acetate has a molecular weight of 324.30 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl 2-[4-methyl-2,5-dioxo-1-(2,2,2-trifluoroethyl)imidazolidin-4-yl]acetate is sourced from PubChem (CID 162594511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).