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

C24H32BrFN2O6 — CID 135056511

IUPAC3-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
SMILESCCC(CC)(CC)OC(=O)N[C@H](c1ccc(Br)cc1)[C@@](F)(C(C)=O)C(=O)N1C(=O)OCC1(C)C
InChIInChI=1S/C24H32BrFN2O6/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
InChIKeyHEFIRBSDSAZHKT-KOSHJBKYSA-N
MW543.43 g/mol
LogP5.24
Rot. Bonds9

About 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

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 (PubChem CID 135056511) has the molecular formula C24H32BrFN2O6 and a molecular weight of 543.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID135056511
Molecular FormulaC24H32BrFN2O6
Molecular Weight543.43 g/mol
Exact Mass542.14
IUPAC Name3-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
SMILESCCC(CC)(CC)OC(=O)N[C@H](c1ccc(Br)cc1)[C@@](F)(C(C)=O)C(=O)N1C(=O)OCC1(C)C
InChIInChI=1S/C24H32BrFN2O6/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
InChIKeyHEFIRBSDSAZHKT-KOSHJBKYSA-N
XLogP5.24
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.43
LogP ≤ 55.24
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(CC)(CC)OC(=O)N[C@H](c1ccc(Br)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-bromophenyl)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-3-oxobutyl]carbamate?
The InChIKey is HEFIRBSDSAZHKT-KOSHJBKYSA-N. The full InChI is InChI=1S/C24H32BrFN2O6/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-bromophenyl)-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-bromophenyl)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-3-oxobutyl]carbamate has a molecular weight of 543.43 g/mol, XLogP of 5.24, 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-bromophenyl)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-3-oxobutyl]carbamate is sourced from PubChem (CID 135056511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).