benzyl (2S,4S)-2-tert-butyl-4-[2-(4-fluorophenyl)-2-oxoethyl]-5-oxo-1,3-oxazolidine-3-carboxylate

C23H24FNO5 — CID 162419102

IUPACbenzyl (2S,4S)-2-tert-butyl-4-[2-(4-fluorophenyl)-2-oxoethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)[C@@H]1OC(=O)[C@H](CC(=O)c2ccc(F)cc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C23H24FNO5/c1-23(2,3)21-25(22(28)29-14-15-7-5-4-6-8-15)18(20(27)30-21)13-19(26)16-9-11-17(24)12-10-16/h4-12,18,21H,13-14H2,1-3H3/t18-,21-/m0/s1
InChIKeyAJYWLRGSVVRVKJ-RXVVDRJESA-N
MW413.45 g/mol
LogP4.33
Rot. Bonds5

About benzyl (2S,4S)-2-tert-butyl-4-[2-(4-fluorophenyl)-2-oxoethyl]-5-oxo-1,3-oxazolidine-3-carboxylate

benzyl (2S,4S)-2-tert-butyl-4-[2-(4-fluorophenyl)-2-oxoethyl]-5-oxo-1,3-oxazolidine-3-carboxylate (PubChem CID 162419102) has the molecular formula C23H24FNO5 and a molecular weight of 413.45 g/mol. Its IUPAC name is benzyl (2S,4S)-2-tert-butyl-4-[2-(4-fluorophenyl)-2-oxoethyl]-5-oxo-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-2-tert-butyl-4-[2-(4-fluorophenyl)-2-oxoethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
PubChem CID162419102
Molecular FormulaC23H24FNO5
Molecular Weight413.45 g/mol
Exact Mass413.16
IUPAC Namebenzyl (2S,4S)-2-tert-butyl-4-[2-(4-fluorophenyl)-2-oxoethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)[C@@H]1OC(=O)[C@H](CC(=O)c2ccc(F)cc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C23H24FNO5/c1-23(2,3)21-25(22(28)29-14-15-7-5-4-6-8-15)18(20(27)30-21)13-19(26)16-9-11-17(24)12-10-16/h4-12,18,21H,13-14H2,1-3H3/t18-,21-/m0/s1
InChIKeyAJYWLRGSVVRVKJ-RXVVDRJESA-N
XLogP4.33
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-2-tert-butyl-4-[2-(4-fluorophenyl)-2-oxoethyl]-5-oxo-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (2S,4S)-2-tert-butyl-4-[2-(4-fluorophenyl)-2-oxoethyl]-5-oxo-1,3-oxazolidine-3-carboxylate (CID 162419102) is benzyl (2S,4S)-2-tert-butyl-4-[2-(4-fluorophenyl)-2-oxoethyl]-5-oxo-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-2-tert-butyl-4-[2-(4-fluorophenyl)-2-oxoethyl]-5-oxo-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (2S,4S)-2-tert-butyl-4-[2-(4-fluorophenyl)-2-oxoethyl]-5-oxo-1,3-oxazolidine-3-carboxylate is CC(C)(C)[C@@H]1OC(=O)[C@H](CC(=O)c2ccc(F)cc2)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,4S)-2-tert-butyl-4-[2-(4-fluorophenyl)-2-oxoethyl]-5-oxo-1,3-oxazolidine-3-carboxylate?
The InChIKey is AJYWLRGSVVRVKJ-RXVVDRJESA-N. The full InChI is InChI=1S/C23H24FNO5/c1-23(2,3)21-25(22(28)29-14-15-7-5-4-6-8-15)18(20(27)30-21)13-19(26)16-9-11-17(24)12-10-16/h4-12,18,21H,13-14H2,1-3H3/t18-,21-/m0/s1.
What are the key properties of benzyl (2S,4S)-2-tert-butyl-4-[2-(4-fluorophenyl)-2-oxoethyl]-5-oxo-1,3-oxazolidine-3-carboxylate?
benzyl (2S,4S)-2-tert-butyl-4-[2-(4-fluorophenyl)-2-oxoethyl]-5-oxo-1,3-oxazolidine-3-carboxylate has a molecular weight of 413.45 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-2-tert-butyl-4-[2-(4-fluorophenyl)-2-oxoethyl]-5-oxo-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 162419102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).