methyl 3-[(3R,5S)-2-(4-nitrophenyl)sulfonyl-5-phenyl-1,2-oxazolidin-3-yl]propanoate

C19H20N2O7S — CID 45103252

IUPACmethyl 3-[(3R,5S)-2-(4-nitrophenyl)sulfonyl-5-phenyl-1,2-oxazolidin-3-yl]propanoate
SMILESCOC(=O)CC[C@@H]1C[C@@H](c2ccccc2)ON1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20N2O7S/c1-27-19(22)12-9-16-13-18(14-5-3-2-4-6-14)28-21(16)29(25,26)17-10-7-15(8-11-17)20(23)24/h2-8,10-11,16,18H,9,12-13H2,1H3/t16-,18+/m1/s1
InChIKeyWFIWXEJLAZSYSF-AEFFLSMTSA-N
MW420.44 g/mol
LogP2.98
Rot. Bonds7

About methyl 3-[(3R,5S)-2-(4-nitrophenyl)sulfonyl-5-phenyl-1,2-oxazolidin-3-yl]propanoate

methyl 3-[(3R,5S)-2-(4-nitrophenyl)sulfonyl-5-phenyl-1,2-oxazolidin-3-yl]propanoate (PubChem CID 45103252) has the molecular formula C19H20N2O7S and a molecular weight of 420.44 g/mol. Its IUPAC name is methyl 3-[(3R,5S)-2-(4-nitrophenyl)sulfonyl-5-phenyl-1,2-oxazolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3R,5S)-2-(4-nitrophenyl)sulfonyl-5-phenyl-1,2-oxazolidin-3-yl]propanoate
PubChem CID45103252
Molecular FormulaC19H20N2O7S
Molecular Weight420.44 g/mol
Exact Mass420.10
IUPAC Namemethyl 3-[(3R,5S)-2-(4-nitrophenyl)sulfonyl-5-phenyl-1,2-oxazolidin-3-yl]propanoate
SMILESCOC(=O)CC[C@@H]1C[C@@H](c2ccccc2)ON1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20N2O7S/c1-27-19(22)12-9-16-13-18(14-5-3-2-4-6-14)28-21(16)29(25,26)17-10-7-15(8-11-17)20(23)24/h2-8,10-11,16,18H,9,12-13H2,1H3/t16-,18+/m1/s1
InChIKeyWFIWXEJLAZSYSF-AEFFLSMTSA-N
XLogP2.98
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 52.98
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

5-(3-chlorophenyl)-2-(4-nitrophenyl)sulfonyl-3-phenyl-1,2-oxazolidine
CID 134997816
(2S,6S)-2-methyl-4-(4-nitrophenyl)sulfonyl-6-phenylmorpholine
CID 95220723
methyl 2-[3-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]phenyl]acetate
CID 68847182
(2R)-1-(4-nitrophenyl)sulfonyl-2-phenylaziridine
CID 11150856
methyl 4-[(4-nitrophenyl)sulfonylamino]butanoate
CID 2054576
methyl 4-[(4-methoxy-4-oxobutyl)-(4-nitrophenyl)sulfonylamino]butanoate
CID 164875549
methyl (2R,4R,5S)-5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)-2-phenyl-1,3-oxazolidine-5-carboxylate
CID 132536195
prop-2-enyl (2R,5S)-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonyl-2-phenylpiperazine-1-carboxylate
CID 162409329
ethyl 1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 102032254
1-[(2R,3S,5S)-2-(4-nitrophenyl)-5-phenyloxolan-3-yl]ethanone
CID 24987776
(2R)-N-benzyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxamide
CID 102025765
(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine
CID 101340781

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3R,5S)-2-(4-nitrophenyl)sulfonyl-5-phenyl-1,2-oxazolidin-3-yl]propanoate?
The IUPAC name of methyl 3-[(3R,5S)-2-(4-nitrophenyl)sulfonyl-5-phenyl-1,2-oxazolidin-3-yl]propanoate (CID 45103252) is methyl 3-[(3R,5S)-2-(4-nitrophenyl)sulfonyl-5-phenyl-1,2-oxazolidin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[(3R,5S)-2-(4-nitrophenyl)sulfonyl-5-phenyl-1,2-oxazolidin-3-yl]propanoate?
The canonical SMILES for methyl 3-[(3R,5S)-2-(4-nitrophenyl)sulfonyl-5-phenyl-1,2-oxazolidin-3-yl]propanoate is COC(=O)CC[C@@H]1C[C@@H](c2ccccc2)ON1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 3-[(3R,5S)-2-(4-nitrophenyl)sulfonyl-5-phenyl-1,2-oxazolidin-3-yl]propanoate?
The InChIKey is WFIWXEJLAZSYSF-AEFFLSMTSA-N. The full InChI is InChI=1S/C19H20N2O7S/c1-27-19(22)12-9-16-13-18(14-5-3-2-4-6-14)28-21(16)29(25,26)17-10-7-15(8-11-17)20(23)24/h2-8,10-11,16,18H,9,12-13H2,1H3/t16-,18+/m1/s1.
What are the key properties of methyl 3-[(3R,5S)-2-(4-nitrophenyl)sulfonyl-5-phenyl-1,2-oxazolidin-3-yl]propanoate?
methyl 3-[(3R,5S)-2-(4-nitrophenyl)sulfonyl-5-phenyl-1,2-oxazolidin-3-yl]propanoate has a molecular weight of 420.44 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3R,5S)-2-(4-nitrophenyl)sulfonyl-5-phenyl-1,2-oxazolidin-3-yl]propanoate is sourced from PubChem (CID 45103252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).