(4-nitrophenyl) (4S,5R)-4-(3,4-difluorophenyl)-5-(methoxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylate

C18H14F2N2O7 — CID 70243644

IUPAC(4-nitrophenyl) (4S,5R)-4-(3,4-difluorophenyl)-5-(methoxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylate
SMILESCOC[C@@H]1OC(=O)N(C(=O)Oc2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C18H14F2N2O7/c1-27-9-15-16(10-2-7-13(19)14(20)8-10)21(18(24)29-15)17(23)28-12-5-3-11(4-6-12)22(25)26/h2-8,15-16H,9H2,1H3/t15-,16-/m0/s1
InChIKeyCNWRCCHJMCSGNN-HOTGVXAUSA-N
MW408.31 g/mol
LogP3.58
Rot. Bonds5

About (4-nitrophenyl) (4S,5R)-4-(3,4-difluorophenyl)-5-(methoxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylate

(4-nitrophenyl) (4S,5R)-4-(3,4-difluorophenyl)-5-(methoxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylate (PubChem CID 70243644) has the molecular formula C18H14F2N2O7 and a molecular weight of 408.31 g/mol. Its IUPAC name is (4-nitrophenyl) (4S,5R)-4-(3,4-difluorophenyl)-5-(methoxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) (4S,5R)-4-(3,4-difluorophenyl)-5-(methoxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylate
PubChem CID70243644
Molecular FormulaC18H14F2N2O7
Molecular Weight408.31 g/mol
Exact Mass408.08
IUPAC Name(4-nitrophenyl) (4S,5R)-4-(3,4-difluorophenyl)-5-(methoxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylate
SMILESCOC[C@@H]1OC(=O)N(C(=O)Oc2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C18H14F2N2O7/c1-27-9-15-16(10-2-7-13(19)14(20)8-10)21(18(24)29-15)17(23)28-12-5-3-11(4-6-12)22(25)26/h2-8,15-16H,9H2,1H3/t15-,16-/m0/s1
InChIKeyCNWRCCHJMCSGNN-HOTGVXAUSA-N
XLogP3.58
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-O-methyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-4H-pyrimidine-1,3-dicarboxylate
CID 57046517
(4-methylphenyl) 4-(3,4-difluorophenyl)-5-(oxan-2-yloxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylate
CID 20668665
(4-nitrophenyl) 4-(3,4-difluorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-4H-quinazoline-3-carboxylate
CID 22625966
(4-nitrophenyl) 4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxylate
CID 22048857
ethane;(4-nitrophenyl) 3-(4-fluoro-3-phosphanylphenyl)-5-oxomorpholine-4-carboxylate
CID 142000822
5-O-benzyl 3-O-(4-nitrophenyl) 4-(3,4-difluorophenyl)-6-ethyl-2-methoxy-4H-pyrimidine-3,5-dicarboxylate
CID 22725143
4-(3,4-difluorophenyl)-5-(oxan-2-yloxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylic acid
CID 21187678
5-O-methyl 1-O-(4-nitrophenyl) 6-(3,4-difluorophenyl)-4-(1-hydroxy-3-trimethylsilylpropyl)-2-oxopyrimidine-1,5-dicarboxylate
CID 57146825
2-(3,4-difluorophenoxy)-1-(4-nitrophenyl)ethanone
CID 43612540
N-(3,4-difluorophenyl)-2-(4-nitrophenoxy)acetamide
CID 2632328
3-O-methyl 1-O-(4-nitrophenyl) 5-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]piperidine-1,3-dicarboxylate
CID 58116542
4-(3,4-difluorophenyl)-6-(methoxymethyl)-5-(methylperoxymethyl)-3-[2-(4-nitrophenyl)acetyl]-1,4-dihydropyrimidin-2-one
CID 20612446

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (4S,5R)-4-(3,4-difluorophenyl)-5-(methoxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylate?
The IUPAC name of (4-nitrophenyl) (4S,5R)-4-(3,4-difluorophenyl)-5-(methoxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylate (CID 70243644) is (4-nitrophenyl) (4S,5R)-4-(3,4-difluorophenyl)-5-(methoxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for (4-nitrophenyl) (4S,5R)-4-(3,4-difluorophenyl)-5-(methoxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for (4-nitrophenyl) (4S,5R)-4-(3,4-difluorophenyl)-5-(methoxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylate is COC[C@@H]1OC(=O)N(C(=O)Oc2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of (4-nitrophenyl) (4S,5R)-4-(3,4-difluorophenyl)-5-(methoxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylate?
The InChIKey is CNWRCCHJMCSGNN-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H14F2N2O7/c1-27-9-15-16(10-2-7-13(19)14(20)8-10)21(18(24)29-15)17(23)28-12-5-3-11(4-6-12)22(25)26/h2-8,15-16H,9H2,1H3/t15-,16-/m0/s1.
What are the key properties of (4-nitrophenyl) (4S,5R)-4-(3,4-difluorophenyl)-5-(methoxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylate?
(4-nitrophenyl) (4S,5R)-4-(3,4-difluorophenyl)-5-(methoxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylate has a molecular weight of 408.31 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (4S,5R)-4-(3,4-difluorophenyl)-5-(methoxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 70243644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).