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

C24H33FN2O6 — CID 45112324

IUPAC3-ethylpentan-3-yl N-[(1R,2R)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-3-oxo-1-phenylbutyl]carbamate
SMILESCCC(CC)(CC)OC(=O)N[C@H](c1ccccc1)[C@@](F)(C(C)=O)C(=O)N1C(=O)OCC1(C)C
InChIInChI=1S/C24H33FN2O6/c1-7-23(8-2,9-3)33-20(30)26-18(17-13-11-10-12-14-17)24(25,16(4)28)19(29)27-21(31)32-15-22(27,5)6/h10-14,18H,7-9,15H2,1-6H3,(H,26,30)/t18-,24+/m1/s1
InChIKeyBYIOKQIOTRODIP-KOSHJBKYSA-N
MW464.53 g/mol
LogP4.48
Rot. Bonds9

About 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

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 (PubChem CID 45112324) has the molecular formula C24H33FN2O6 and a molecular weight of 464.53 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-3-oxo-1-phenylbutyl]carbamate.

Molecular Properties

Compound Name3-ethylpentan-3-yl N-[(1R,2R)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-3-oxo-1-phenylbutyl]carbamate
PubChem CID45112324
Molecular FormulaC24H33FN2O6
Molecular Weight464.53 g/mol
Exact Mass464.23
IUPAC Name3-ethylpentan-3-yl N-[(1R,2R)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-3-oxo-1-phenylbutyl]carbamate
SMILESCCC(CC)(CC)OC(=O)N[C@H](c1ccccc1)[C@@](F)(C(C)=O)C(=O)N1C(=O)OCC1(C)C
InChIInChI=1S/C24H33FN2O6/c1-7-23(8-2,9-3)33-20(30)26-18(17-13-11-10-12-14-17)24(25,16(4)28)19(29)27-21(31)32-15-22(27,5)6/h10-14,18H,7-9,15H2,1-6H3,(H,26,30)/t18-,24+/m1/s1
InChIKeyBYIOKQIOTRODIP-KOSHJBKYSA-N
XLogP4.48
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.48
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)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-3-oxo-1-phenylbutyl]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-3-oxo-1-phenylbutyl]carbamate (CID 45112324) is 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.
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-3-oxo-1-phenylbutyl]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-3-oxo-1-phenylbutyl]carbamate is CCC(CC)(CC)OC(=O)N[C@H](c1ccccc1)[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-3-oxo-1-phenylbutyl]carbamate?
The InChIKey is BYIOKQIOTRODIP-KOSHJBKYSA-N. The full InChI is InChI=1S/C24H33FN2O6/c1-7-23(8-2,9-3)33-20(30)26-18(17-13-11-10-12-14-17)24(25,16(4)28)19(29)27-21(31)32-15-22(27,5)6/h10-14,18H,7-9,15H2,1-6H3,(H,26,30)/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-3-oxo-1-phenylbutyl]carbamate?
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 has a molecular weight of 464.53 g/mol, XLogP of 4.48, 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-3-oxo-1-phenylbutyl]carbamate is sourced from PubChem (CID 45112324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).