tert-butyl 3-(furan-2-ylmethyl)-4-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanoate

C23H27NO6 — CID 57035311

IUPACtert-butyl 3-(furan-2-ylmethyl)-4-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanoate
SMILESC[C@H]1[C@@H](c2ccccc2)OC(=O)N1C(=O)C(CC(=O)OC(C)(C)C)Cc1ccco1
InChIInChI=1S/C23H27NO6/c1-15-20(16-9-6-5-7-10-16)29-22(27)24(15)21(26)17(13-18-11-8-12-28-18)14-19(25)30-23(2,3)4/h5-12,15,17,20H,13-14H2,1-4H3/t15-,17?,20-/m0/s1
InChIKeyRWXWBKWZLJOPGF-NUSPTKLCSA-N
MW413.47 g/mol
LogP4.28
Rot. Bonds6

About tert-butyl 3-(furan-2-ylmethyl)-4-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanoate

tert-butyl 3-(furan-2-ylmethyl)-4-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanoate (PubChem CID 57035311) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is tert-butyl 3-(furan-2-ylmethyl)-4-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 3-(furan-2-ylmethyl)-4-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanoate
PubChem CID57035311
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Nametert-butyl 3-(furan-2-ylmethyl)-4-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanoate
SMILESC[C@H]1[C@@H](c2ccccc2)OC(=O)N1C(=O)C(CC(=O)OC(C)(C)C)Cc1ccco1
InChIInChI=1S/C23H27NO6/c1-15-20(16-9-6-5-7-10-16)29-22(27)24(15)21(26)17(13-18-11-8-12-28-18)14-19(25)30-23(2,3)4/h5-12,15,17,20H,13-14H2,1-4H3/t15-,17?,20-/m0/s1
InChIKeyRWXWBKWZLJOPGF-NUSPTKLCSA-N
XLogP4.28
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(furan-2-ylmethyl)-4-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanoate?
The IUPAC name of tert-butyl 3-(furan-2-ylmethyl)-4-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanoate (CID 57035311) is tert-butyl 3-(furan-2-ylmethyl)-4-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 3-(furan-2-ylmethyl)-4-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanoate?
The canonical SMILES for tert-butyl 3-(furan-2-ylmethyl)-4-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanoate is C[C@H]1[C@@H](c2ccccc2)OC(=O)N1C(=O)C(CC(=O)OC(C)(C)C)Cc1ccco1.
What is the InChIKey of tert-butyl 3-(furan-2-ylmethyl)-4-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanoate?
The InChIKey is RWXWBKWZLJOPGF-NUSPTKLCSA-N. The full InChI is InChI=1S/C23H27NO6/c1-15-20(16-9-6-5-7-10-16)29-22(27)24(15)21(26)17(13-18-11-8-12-28-18)14-19(25)30-23(2,3)4/h5-12,15,17,20H,13-14H2,1-4H3/t15-,17?,20-/m0/s1.
What are the key properties of tert-butyl 3-(furan-2-ylmethyl)-4-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanoate?
tert-butyl 3-(furan-2-ylmethyl)-4-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanoate has a molecular weight of 413.47 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(furan-2-ylmethyl)-4-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanoate is sourced from PubChem (CID 57035311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).