ethyl (3S,5S)-2-benzyl-4,4-difluoro-5-(2-oxo-1,3-oxazolidin-3-yl)-1,2-oxazolidine-3-carboxylate

C16H18F2N2O5 — CID 135014762

IUPACethyl (3S,5S)-2-benzyl-4,4-difluoro-5-(2-oxo-1,3-oxazolidin-3-yl)-1,2-oxazolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1N(Cc2ccccc2)O[C@H](N2CCOC2=O)C1(F)F
InChIInChI=1S/C16H18F2N2O5/c1-2-23-13(21)12-16(17,18)14(19-8-9-24-15(19)22)25-20(12)10-11-6-4-3-5-7-11/h3-7,12,14H,2,8-10H2,1H3/t12-,14-/m0/s1
InChIKeyIJULCMZDILNORD-JSGCOSHPSA-N
MW356.33 g/mol
LogP1.78
Rot. Bonds5

About ethyl (3S,5S)-2-benzyl-4,4-difluoro-5-(2-oxo-1,3-oxazolidin-3-yl)-1,2-oxazolidine-3-carboxylate

ethyl (3S,5S)-2-benzyl-4,4-difluoro-5-(2-oxo-1,3-oxazolidin-3-yl)-1,2-oxazolidine-3-carboxylate (PubChem CID 135014762) has the molecular formula C16H18F2N2O5 and a molecular weight of 356.33 g/mol. Its IUPAC name is ethyl (3S,5S)-2-benzyl-4,4-difluoro-5-(2-oxo-1,3-oxazolidin-3-yl)-1,2-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,5S)-2-benzyl-4,4-difluoro-5-(2-oxo-1,3-oxazolidin-3-yl)-1,2-oxazolidine-3-carboxylate
PubChem CID135014762
Molecular FormulaC16H18F2N2O5
Molecular Weight356.33 g/mol
Exact Mass356.12
IUPAC Nameethyl (3S,5S)-2-benzyl-4,4-difluoro-5-(2-oxo-1,3-oxazolidin-3-yl)-1,2-oxazolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1N(Cc2ccccc2)O[C@H](N2CCOC2=O)C1(F)F
InChIInChI=1S/C16H18F2N2O5/c1-2-23-13(21)12-16(17,18)14(19-8-9-24-15(19)22)25-20(12)10-11-6-4-3-5-7-11/h3-7,12,14H,2,8-10H2,1H3/t12-,14-/m0/s1
InChIKeyIJULCMZDILNORD-JSGCOSHPSA-N
XLogP1.78
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl (2S)-2-[(3aS,6aR)-2-benzyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]butanedioate
CID 46888849
ethyl (3S,5R)-2-benzyl-4,4-difluoro-5-(2-oxo-1,3-oxazolidin-3-yl)-1,2-oxazolidine-3-carboxylate
CID 135014763
ethyl 2-benzyl-4,4-difluoro-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-1,2-oxazolidine-3-carboxylate
CID 135014912
Ethyl 2-benzyl-5-(2-oxo-1,3-oxazolidin-3-yl)-1,2-oxazolidine-3-carboxylate
CID 102477683
1-O-ethyl 4-O,5-O-dimethyl 2-benzylpyrazolidine-1,4,5-tricarboxylate
CID 134925541
ethyl (3R,5R)-2-benzyl-5-(2-oxo-1,3-oxazolidin-3-yl)-1,2-oxazolidine-3-carboxylate
CID 135010318
ethyl (3R,5S)-2-benzyl-5-(2-oxo-1,3-oxazolidin-3-yl)-1,2-oxazolidine-3-carboxylate
CID 135010319
Ethyl 2-benzyl-5-(2-oxo-1,3-oxazolidin-3-yl)-4-phenyl-1,2-oxazolidine-3-carboxylate
CID 135011831
Ethyl 2-[3-(2-oxopyrrolidin-1-yl)propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate
CID 56442558
2-(2-Methoxyethyl)-10-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155867796
10-Butan-2-yl-2-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155867816
10-Benzyl-2-propan-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155868043

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,5S)-2-benzyl-4,4-difluoro-5-(2-oxo-1,3-oxazolidin-3-yl)-1,2-oxazolidine-3-carboxylate?
The IUPAC name of ethyl (3S,5S)-2-benzyl-4,4-difluoro-5-(2-oxo-1,3-oxazolidin-3-yl)-1,2-oxazolidine-3-carboxylate (CID 135014762) is ethyl (3S,5S)-2-benzyl-4,4-difluoro-5-(2-oxo-1,3-oxazolidin-3-yl)-1,2-oxazolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,5S)-2-benzyl-4,4-difluoro-5-(2-oxo-1,3-oxazolidin-3-yl)-1,2-oxazolidine-3-carboxylate?
The canonical SMILES for ethyl (3S,5S)-2-benzyl-4,4-difluoro-5-(2-oxo-1,3-oxazolidin-3-yl)-1,2-oxazolidine-3-carboxylate is CCOC(=O)[C@@H]1N(Cc2ccccc2)O[C@H](N2CCOC2=O)C1(F)F.
What is the InChIKey of ethyl (3S,5S)-2-benzyl-4,4-difluoro-5-(2-oxo-1,3-oxazolidin-3-yl)-1,2-oxazolidine-3-carboxylate?
The InChIKey is IJULCMZDILNORD-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H18F2N2O5/c1-2-23-13(21)12-16(17,18)14(19-8-9-24-15(19)22)25-20(12)10-11-6-4-3-5-7-11/h3-7,12,14H,2,8-10H2,1H3/t12-,14-/m0/s1.
What are the key properties of ethyl (3S,5S)-2-benzyl-4,4-difluoro-5-(2-oxo-1,3-oxazolidin-3-yl)-1,2-oxazolidine-3-carboxylate?
ethyl (3S,5S)-2-benzyl-4,4-difluoro-5-(2-oxo-1,3-oxazolidin-3-yl)-1,2-oxazolidine-3-carboxylate has a molecular weight of 356.33 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,5S)-2-benzyl-4,4-difluoro-5-(2-oxo-1,3-oxazolidin-3-yl)-1,2-oxazolidine-3-carboxylate is sourced from PubChem (CID 135014762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).