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

C28H35FN2O6 — CID 135065947

IUPAC3-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
SMILESCCC(CC)(CC)OC(=O)N[C@H](c1ccc2ccccc2c1)[C@@](F)(C(C)=O)C(=O)N1C(=O)OCC1(C)C
InChIInChI=1S/C28H35FN2O6/c1-7-27(8-2,9-3)37-24(34)30-22(21-15-14-19-12-10-11-13-20(19)16-21)28(29,18(4)32)23(33)31-25(35)36-17-26(31,5)6/h10-16,22H,7-9,17H2,1-6H3,(H,30,34)/t22-,28+/m1/s1
InChIKeyVLYQDJRQXFYDEI-DFHRPNOPSA-N
MW514.59 g/mol
LogP5.63
Rot. Bonds9

About 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

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 (PubChem CID 135065947) has the molecular formula C28H35FN2O6 and a molecular weight of 514.59 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-naphthalen-2-yl-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-naphthalen-2-yl-3-oxobutyl]carbamate
PubChem CID135065947
Molecular FormulaC28H35FN2O6
Molecular Weight514.59 g/mol
Exact Mass514.25
IUPAC Name3-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
SMILESCCC(CC)(CC)OC(=O)N[C@H](c1ccc2ccccc2c1)[C@@](F)(C(C)=O)C(=O)N1C(=O)OCC1(C)C
InChIInChI=1S/C28H35FN2O6/c1-7-27(8-2,9-3)37-24(34)30-22(21-15-14-19-12-10-11-13-20(19)16-21)28(29,18(4)32)23(33)31-25(35)36-17-26(31,5)6/h10-16,22H,7-9,17H2,1-6H3,(H,30,34)/t22-,28+/m1/s1
InChIKeyVLYQDJRQXFYDEI-DFHRPNOPSA-N
XLogP5.63
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 55.63
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-1-naphthalen-2-yl-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-naphthalen-2-yl-3-oxobutyl]carbamate (CID 135065947) is 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.
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-naphthalen-2-yl-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-naphthalen-2-yl-3-oxobutyl]carbamate is CCC(CC)(CC)OC(=O)N[C@H](c1ccc2ccccc2c1)[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-naphthalen-2-yl-3-oxobutyl]carbamate?
The InChIKey is VLYQDJRQXFYDEI-DFHRPNOPSA-N. The full InChI is InChI=1S/C28H35FN2O6/c1-7-27(8-2,9-3)37-24(34)30-22(21-15-14-19-12-10-11-13-20(19)16-21)28(29,18(4)32)23(33)31-25(35)36-17-26(31,5)6/h10-16,22H,7-9,17H2,1-6H3,(H,30,34)/t22-,28+/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-naphthalen-2-yl-3-oxobutyl]carbamate?
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 has a molecular weight of 514.59 g/mol, XLogP of 5.63, 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-naphthalen-2-yl-3-oxobutyl]carbamate is sourced from PubChem (CID 135065947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).