ethyl 2-benzyl-4,4-difluoro-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-1,2-oxazolidine-3-carboxylate

C22H22F2N2O5 — CID 135014912

IUPACethyl 2-benzyl-4,4-difluoro-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-1,2-oxazolidine-3-carboxylate
SMILESCCOC(=O)C1N(Cc2ccccc2)OC(N2C(=O)OC[C@H]2c2ccccc2)C1(F)F
InChIInChI=1S/C22H22F2N2O5/c1-2-29-19(27)18-22(23,24)20(31-25(18)13-15-9-5-3-6-10-15)26-17(14-30-21(26)28)16-11-7-4-8-12-16/h3-12,17-18,20H,2,13-14H2,1H3/t17-,18?,20?/m0/s1
InChIKeyMPGXELCDMZLZQD-ZJRDLVKKSA-N
MW432.42 g/mol
LogP3.52
Rot. Bonds6

About ethyl 2-benzyl-4,4-difluoro-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-1,2-oxazolidine-3-carboxylate

ethyl 2-benzyl-4,4-difluoro-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-1,2-oxazolidine-3-carboxylate (PubChem CID 135014912) has the molecular formula C22H22F2N2O5 and a molecular weight of 432.42 g/mol. Its IUPAC name is ethyl 2-benzyl-4,4-difluoro-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-1,2-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzyl-4,4-difluoro-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-1,2-oxazolidine-3-carboxylate
PubChem CID135014912
Molecular FormulaC22H22F2N2O5
Molecular Weight432.42 g/mol
Exact Mass432.15
IUPAC Nameethyl 2-benzyl-4,4-difluoro-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-1,2-oxazolidine-3-carboxylate
SMILESCCOC(=O)C1N(Cc2ccccc2)OC(N2C(=O)OC[C@H]2c2ccccc2)C1(F)F
InChIInChI=1S/C22H22F2N2O5/c1-2-29-19(27)18-22(23,24)20(31-25(18)13-15-9-5-3-6-10-15)26-17(14-30-21(26)28)16-11-7-4-8-12-16/h3-12,17-18,20H,2,13-14H2,1H3/t17-,18?,20?/m0/s1
InChIKeyMPGXELCDMZLZQD-ZJRDLVKKSA-N
XLogP3.52
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-4,4-difluoro-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-1,2-oxazolidine-3-carboxylate?
The IUPAC name of ethyl 2-benzyl-4,4-difluoro-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-1,2-oxazolidine-3-carboxylate (CID 135014912) is ethyl 2-benzyl-4,4-difluoro-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-1,2-oxazolidine-3-carboxylate.
What is the SMILES notation for ethyl 2-benzyl-4,4-difluoro-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-1,2-oxazolidine-3-carboxylate?
The canonical SMILES for ethyl 2-benzyl-4,4-difluoro-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-1,2-oxazolidine-3-carboxylate is CCOC(=O)C1N(Cc2ccccc2)OC(N2C(=O)OC[C@H]2c2ccccc2)C1(F)F.
What is the InChIKey of ethyl 2-benzyl-4,4-difluoro-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-1,2-oxazolidine-3-carboxylate?
The InChIKey is MPGXELCDMZLZQD-ZJRDLVKKSA-N. The full InChI is InChI=1S/C22H22F2N2O5/c1-2-29-19(27)18-22(23,24)20(31-25(18)13-15-9-5-3-6-10-15)26-17(14-30-21(26)28)16-11-7-4-8-12-16/h3-12,17-18,20H,2,13-14H2,1H3/t17-,18?,20?/m0/s1.
What are the key properties of ethyl 2-benzyl-4,4-difluoro-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-1,2-oxazolidine-3-carboxylate?
ethyl 2-benzyl-4,4-difluoro-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-1,2-oxazolidine-3-carboxylate has a molecular weight of 432.42 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-4,4-difluoro-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-1,2-oxazolidine-3-carboxylate is sourced from PubChem (CID 135014912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).