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

C24H32ClFN2O6 — CID 135064077

IUPAC3-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
SMILESCCC(CC)(CC)OC(=O)N[C@H](c1ccc(Cl)cc1)[C@@](F)(C(C)=O)C(=O)N1C(=O)OCC1(C)C
InChIInChI=1S/C24H32ClFN2O6/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
InChIKeyPDGNOUFYLDAPTK-KOSHJBKYSA-N
MW498.98 g/mol
LogP5.13
Rot. Bonds9

About 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

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 (PubChem CID 135064077) has the molecular formula C24H32ClFN2O6 and a molecular weight of 498.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID135064077
Molecular FormulaC24H32ClFN2O6
Molecular Weight498.98 g/mol
Exact Mass498.19
IUPAC Name3-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
SMILESCCC(CC)(CC)OC(=O)N[C@H](c1ccc(Cl)cc1)[C@@](F)(C(C)=O)C(=O)N1C(=O)OCC1(C)C
InChIInChI=1S/C24H32ClFN2O6/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
InChIKeyPDGNOUFYLDAPTK-KOSHJBKYSA-N
XLogP5.13
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.98
LogP ≤ 55.13
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

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
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)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-1-(4-fluorophenyl)-3-oxobutyl]carbamate
CID 135064076
2-(4-chloro-3-fluorophenyl)-5-oxo-1-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide
CID 75445522
methyl N-[4-[[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]amino]-1-(4-chlorophenyl)butyl]carbamate
CID 68317399
4-Amino-5-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-2-one
CID 64072810
3-(4-chloro-3-fluorophenyl)-N-(2-(2,4-dioxooxazolidin-3-yl)-1-phenylethyl)propanamide
CID 92119613
(4R,5R)-4-amino-5-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-2-one
CID 95359022
(4R,5S)-4-amino-5-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-2-one
CID 95359023
rac-(4R,5S)-4-amino-5-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-2-one
CID 95359024
(4S,5S)-4-amino-5-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-2-one
CID 95359025
(2S,3R)-2-(4-chloro-3-fluorophenyl)-5-oxo-1-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide
CID 97337028

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(CC)(CC)OC(=O)N[C@H](c1ccc(Cl)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)-1-(4-chlorophenyl)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-3-oxobutyl]carbamate?
The InChIKey is PDGNOUFYLDAPTK-KOSHJBKYSA-N. The full InChI is InChI=1S/C24H32ClFN2O6/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)-1-(4-chlorophenyl)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-3-oxobutyl]carbamate?
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 has a molecular weight of 498.98 g/mol, XLogP of 5.13, 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)-1-(4-chlorophenyl)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-3-oxobutyl]carbamate is sourced from PubChem (CID 135064077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).