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

C19H22F2N2O6 — CID 135063655

IUPACethyl N-[(1R,2R)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-1-(4-fluorophenyl)-3-oxobutyl]carbamate
SMILESCCOC(=O)N[C@H](c1ccc(F)cc1)[C@@](F)(C(C)=O)C(=O)N1C(=O)OCC1(C)C
InChIInChI=1S/C19H22F2N2O6/c1-5-28-16(26)22-14(12-6-8-13(20)9-7-12)19(21,11(2)24)15(25)23-17(27)29-10-18(23,3)4/h6-9,14H,5,10H2,1-4H3,(H,22,26)/t14-,19+/m1/s1
InChIKeyUSTRCNJMMZBXIB-KUHUBIRLSA-N
MW412.39 g/mol
LogP2.67
Rot. Bonds6

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

ethyl N-[(1R,2R)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-1-(4-fluorophenyl)-3-oxobutyl]carbamate (PubChem CID 135063655) has the molecular formula C19H22F2N2O6 and a molecular weight of 412.39 g/mol. Its IUPAC name is ethyl 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 Nameethyl N-[(1R,2R)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-1-(4-fluorophenyl)-3-oxobutyl]carbamate
PubChem CID135063655
Molecular FormulaC19H22F2N2O6
Molecular Weight412.39 g/mol
Exact Mass412.14
IUPAC Nameethyl N-[(1R,2R)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-1-(4-fluorophenyl)-3-oxobutyl]carbamate
SMILESCCOC(=O)N[C@H](c1ccc(F)cc1)[C@@](F)(C(C)=O)C(=O)N1C(=O)OCC1(C)C
InChIInChI=1S/C19H22F2N2O6/c1-5-28-16(26)22-14(12-6-8-13(20)9-7-12)19(21,11(2)24)15(25)23-17(27)29-10-18(23,3)4/h6-9,14H,5,10H2,1-4H3,(H,22,26)/t14-,19+/m1/s1
InChIKeyUSTRCNJMMZBXIB-KUHUBIRLSA-N
XLogP2.67
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 52.67
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 ethyl 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 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) is ethyl 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 ethyl 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 ethyl N-[(1R,2R)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-1-(4-fluorophenyl)-3-oxobutyl]carbamate is CCOC(=O)N[C@H](c1ccc(F)cc1)[C@@](F)(C(C)=O)C(=O)N1C(=O)OCC1(C)C.
What is the InChIKey of ethyl 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 USTRCNJMMZBXIB-KUHUBIRLSA-N. The full InChI is InChI=1S/C19H22F2N2O6/c1-5-28-16(26)22-14(12-6-8-13(20)9-7-12)19(21,11(2)24)15(25)23-17(27)29-10-18(23,3)4/h6-9,14H,5,10H2,1-4H3,(H,22,26)/t14-,19+/m1/s1.
What are the key properties of ethyl N-[(1R,2R)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-1-(4-fluorophenyl)-3-oxobutyl]carbamate?
ethyl 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 412.39 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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 135063655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).