(3S)-1-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-3-propan-2-ylpyrrolidine-2,5-dione

C12H19F2NO3 — CID 99858244

IUPAC(3S)-1-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-3-propan-2-ylpyrrolidine-2,5-dione
SMILESCC(C)[C@]1(C)CC(=O)N(CCOCC(F)F)C1=O
InChIInChI=1S/C12H19F2NO3/c1-8(2)12(3)6-10(16)15(11(12)17)4-5-18-7-9(13)14/h8-9H,4-7H2,1-3H3/t12-/m0/s1
InChIKeyWYXUEMLLKADFNP-LBPRGKRZSA-N
MW263.28 g/mol
LogP1.69
Rot. Bonds6

About (3S)-1-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-3-propan-2-ylpyrrolidine-2,5-dione

(3S)-1-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-3-propan-2-ylpyrrolidine-2,5-dione (PubChem CID 99858244) has the molecular formula C12H19F2NO3 and a molecular weight of 263.28 g/mol. Its IUPAC name is (3S)-1-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-3-propan-2-ylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-3-propan-2-ylpyrrolidine-2,5-dione
PubChem CID99858244
Molecular FormulaC12H19F2NO3
Molecular Weight263.28 g/mol
Exact Mass263.13
IUPAC Name(3S)-1-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-3-propan-2-ylpyrrolidine-2,5-dione
SMILESCC(C)[C@]1(C)CC(=O)N(CCOCC(F)F)C1=O
InChIInChI=1S/C12H19F2NO3/c1-8(2)12(3)6-10(16)15(11(12)17)4-5-18-7-9(13)14/h8-9H,4-7H2,1-3H3/t12-/m0/s1
InChIKeyWYXUEMLLKADFNP-LBPRGKRZSA-N
XLogP1.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-3-propan-2-yl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2,5-dione
CID 78900317
3,4-Dimethyl-1-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]pyrrolidine-2,5-dione
CID 91651244
1-[2-(2,2-Difluoroethoxy)ethyl]-3-methyl-3-propan-2-ylpyrrolidine-2,5-dione
CID 91662264
(3S,4R)-3,4-dimethyl-1-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]pyrrolidine-2,5-dione
CID 99827668
(3S,4S)-3,4-dimethyl-1-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]pyrrolidine-2,5-dione
CID 99827669
(3R,4R)-3,4-dimethyl-1-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]pyrrolidine-2,5-dione
CID 99827670
(3R)-1-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-3-propan-2-ylpyrrolidine-2,5-dione
CID 99858243
Ethyl 2-(4-tert-butyl-2-oxopyrrolidin-1-yl)-2-fluoroacetate
CID 104511214
1-(3,3-Difluoro-2-hydroxypropyl)-3-methyl-3-propan-2-ylpyrrolidine-2,5-dione
CID 105649184
1-(2,2-Difluoro-3-hydroxypropyl)-3-methyl-3-propan-2-ylpyrrolidine-2,5-dione
CID 106172612
3-Methyl-3-propan-2-yl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2,5-dione
CID 113443248
3-Tert-butyl-3-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione
CID 157220012

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-3-propan-2-ylpyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-3-propan-2-ylpyrrolidine-2,5-dione (CID 99858244) is (3S)-1-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-3-propan-2-ylpyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-3-propan-2-ylpyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-3-propan-2-ylpyrrolidine-2,5-dione is CC(C)[C@]1(C)CC(=O)N(CCOCC(F)F)C1=O.
What is the InChIKey of (3S)-1-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-3-propan-2-ylpyrrolidine-2,5-dione?
The InChIKey is WYXUEMLLKADFNP-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H19F2NO3/c1-8(2)12(3)6-10(16)15(11(12)17)4-5-18-7-9(13)14/h8-9H,4-7H2,1-3H3/t12-/m0/s1.
What are the key properties of (3S)-1-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-3-propan-2-ylpyrrolidine-2,5-dione?
(3S)-1-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-3-propan-2-ylpyrrolidine-2,5-dione has a molecular weight of 263.28 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-3-propan-2-ylpyrrolidine-2,5-dione is sourced from PubChem (CID 99858244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).