3-ethylpentan-3-yl N-[(1R,2R)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-1-(4-fluorophenyl)-3-oxobutyl]carbamate

C24H32F2N2O6 — CID 135064076

IUPAC3-ethylpentan-3-yl N-[(1R,2R)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-1-(4-fluorophenyl)-3-oxobutyl]carbamate
SMILESCCC(CC)(CC)OC(=O)N[C@H](c1ccc(F)cc1)[C@@](F)(C(C)=O)C(=O)N1C(=O)OCC1(C)C
InChIInChI=1S/C24H32F2N2O6/c1-7-23(8-2,9-3)34-20(31)27-18(16-10-12-17(25)13-11-16)24(26,15(4)29)19(30)28-21(32)33-14-22(28,5)6/h10-13,18H,7-9,14H2,1-6H3,(H,27,31)/t18-,24+/m1/s1
InChIKeyZINRSMDLRBLBHG-KOSHJBKYSA-N
MW482.52 g/mol
LogP4.62
Rot. Bonds9

About 3-ethylpentan-3-yl N-[(1R,2R)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-1-(4-fluorophenyl)-3-oxobutyl]carbamate

3-ethylpentan-3-yl N-[(1R,2R)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-1-(4-fluorophenyl)-3-oxobutyl]carbamate (PubChem CID 135064076) has the molecular formula C24H32F2N2O6 and a molecular weight of 482.52 g/mol. Its IUPAC name is 3-ethylpentan-3-yl N-[(1R,2R)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-1-(4-fluorophenyl)-3-oxobutyl]carbamate.

Molecular Properties

Compound Name3-ethylpentan-3-yl N-[(1R,2R)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-1-(4-fluorophenyl)-3-oxobutyl]carbamate
PubChem CID135064076
Molecular FormulaC24H32F2N2O6
Molecular Weight482.52 g/mol
Exact Mass482.22
IUPAC Name3-ethylpentan-3-yl N-[(1R,2R)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-1-(4-fluorophenyl)-3-oxobutyl]carbamate
SMILESCCC(CC)(CC)OC(=O)N[C@H](c1ccc(F)cc1)[C@@](F)(C(C)=O)C(=O)N1C(=O)OCC1(C)C
InChIInChI=1S/C24H32F2N2O6/c1-7-23(8-2,9-3)34-20(31)27-18(16-10-12-17(25)13-11-16)24(26,15(4)29)19(30)28-21(32)33-14-22(28,5)6/h10-13,18H,7-9,14H2,1-6H3,(H,27,31)/t18-,24+/m1/s1
InChIKeyZINRSMDLRBLBHG-KOSHJBKYSA-N
XLogP4.62
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(3S)-4,4-dimethyl-1-(2-phenylacetyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
CID 46881090
[(3S)-4,4-dimethyl-1-(4-phenylbutanoyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
CID 46881131
[(3S)-1-benzyl-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
CID 46881086
3-ethylpentan-3-yl N-[(1R,2R)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-3-oxo-1-phenylbutyl]carbamate
CID 45112324
tert-butyl N-[(1R,2S)-2-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3,3,3-trifluoro-1-phenylpropyl]carbamate
CID 101414044
3-ethylpentan-3-yl N-[(1R,2R)-1-(4-bromophenyl)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-3-oxobutyl]carbamate
CID 135056511
ethyl N-[(1R,2R)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-1-(4-fluorophenyl)-3-oxobutyl]carbamate
CID 135063655
3-ethylpentan-3-yl N-[(1R,2R)-1-(4-chlorophenyl)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-3-oxobutyl]carbamate
CID 135064077
3-ethylpentan-3-yl N-[(1R,2R)-1-(4-bromophenyl)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-3-oxohexyl]carbamate
CID 135064683
3-ethylpentan-3-yl N-[(1R,2R)-1-(4-bromophenyl)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-3-oxo-4-phenylbutyl]carbamate
CID 135064684
3-ethylpentan-3-yl N-[(1R,2R)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-1-naphthalen-2-yl-3-oxobutyl]carbamate
CID 135065947
1-[(2,6-Difluoro-3-methylphenyl)methyl]-5-[2-(2-methoxyethylamino)ethyl]pyrrolidin-2-one
CID 56853368

Frequently Asked Questions

What is the IUPAC name of 3-ethylpentan-3-yl N-[(1R,2R)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-1-(4-fluorophenyl)-3-oxobutyl]carbamate?
The IUPAC name of 3-ethylpentan-3-yl N-[(1R,2R)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-1-(4-fluorophenyl)-3-oxobutyl]carbamate (CID 135064076) is 3-ethylpentan-3-yl N-[(1R,2R)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-1-(4-fluorophenyl)-3-oxobutyl]carbamate.
What is the SMILES notation for 3-ethylpentan-3-yl N-[(1R,2R)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-1-(4-fluorophenyl)-3-oxobutyl]carbamate?
The canonical SMILES for 3-ethylpentan-3-yl N-[(1R,2R)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-1-(4-fluorophenyl)-3-oxobutyl]carbamate is CCC(CC)(CC)OC(=O)N[C@H](c1ccc(F)cc1)[C@@](F)(C(C)=O)C(=O)N1C(=O)OCC1(C)C.
What is the InChIKey of 3-ethylpentan-3-yl N-[(1R,2R)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-1-(4-fluorophenyl)-3-oxobutyl]carbamate?
The InChIKey is ZINRSMDLRBLBHG-KOSHJBKYSA-N. The full InChI is InChI=1S/C24H32F2N2O6/c1-7-23(8-2,9-3)34-20(31)27-18(16-10-12-17(25)13-11-16)24(26,15(4)29)19(30)28-21(32)33-14-22(28,5)6/h10-13,18H,7-9,14H2,1-6H3,(H,27,31)/t18-,24+/m1/s1.
What are the key properties of 3-ethylpentan-3-yl N-[(1R,2R)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-1-(4-fluorophenyl)-3-oxobutyl]carbamate?
3-ethylpentan-3-yl N-[(1R,2R)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-1-(4-fluorophenyl)-3-oxobutyl]carbamate has a molecular weight of 482.52 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylpentan-3-yl N-[(1R,2R)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-1-(4-fluorophenyl)-3-oxobutyl]carbamate is sourced from PubChem (CID 135064076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).