[[(5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidin-5-yl]-(3-nitrophenyl)methyl] sulfite

C15H17N2O9S- — CID 175367092

IUPAC[[(5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidin-5-yl]-(3-nitrophenyl)methyl] sulfite
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(OS(=O)[O-])c2cccc([N+](=O)[O-])c2)OC1=O
InChIInChI=1S/C15H18N2O9S/c1-15(2,3)25-14(19)16-8-11(24-13(16)18)12(26-27(22)23)9-5-4-6-10(7-9)17(20)21/h4-7,11-12H,8H2,1-3H3,(H,22,23)/p-1/t11-,12?/m0/s1
InChIKeyDURQXJUGHJKQDV-PXYINDEMSA-M
MW401.37 g/mol
LogP2.20
Rot. Bonds5

About [[(5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidin-5-yl]-(3-nitrophenyl)methyl] sulfite

[[(5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidin-5-yl]-(3-nitrophenyl)methyl] sulfite (PubChem CID 175367092) has the molecular formula C15H17N2O9S- and a molecular weight of 401.37 g/mol. Its IUPAC name is [[(5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidin-5-yl]-(3-nitrophenyl)methyl] sulfite.

Molecular Properties

Compound Name[[(5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidin-5-yl]-(3-nitrophenyl)methyl] sulfite
PubChem CID175367092
Molecular FormulaC15H17N2O9S-
Molecular Weight401.37 g/mol
Exact Mass401.07
IUPAC Name[[(5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidin-5-yl]-(3-nitrophenyl)methyl] sulfite
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(OS(=O)[O-])c2cccc([N+](=O)[O-])c2)OC1=O
InChIInChI=1S/C15H18N2O9S/c1-15(2,3)25-14(19)16-8-11(24-13(16)18)12(26-27(22)23)9-5-4-6-10(7-9)17(20)21/h4-7,11-12H,8H2,1-3H3,(H,22,23)/p-1/t11-,12?/m0/s1
InChIKeyDURQXJUGHJKQDV-PXYINDEMSA-M
XLogP2.20
TPSA148.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-[(S)-hydroxy-(3-nitrophenyl)methyl]-4-oxopiperidine-1-carboxylate
CID 11975527
[[7-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-(4-methylphenyl)methyl] sulfite
CID 57165908
1-(3-nitrophenyl)ethyl sulfite
CID 174614635
tert-butyl N-[1-(3-nitrophenyl)-5-oxopyrrolidin-3-yl]carbamate
CID 156663121
tert-butyl 6-formyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 122554437
tert-butyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate
CID 101468909
tert-butyl N-[2-fluoro-2-(3-nitrophenyl)ethyl]carbamate
CID 175061455
methyl 2-(3-hydroxyazetidin-1-yl)-2-(3-nitrophenyl)acetate
CID 166080080
tert-butyl 4-nitro-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylate
CID 70842395
methyl 2-(3-methoxyazetidin-1-yl)-2-(3-nitrophenyl)acetate
CID 166080243
tert-butyl 3,3-dimethyl-6-nitro-2H-indole-1-carboxylate
CID 50999112
tert-butyl 4-sulfonylpiperidine-1-carboxylate;nitrobenzene
CID 87304540

Frequently Asked Questions

What is the IUPAC name of [[(5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidin-5-yl]-(3-nitrophenyl)methyl] sulfite?
The IUPAC name of [[(5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidin-5-yl]-(3-nitrophenyl)methyl] sulfite (CID 175367092) is [[(5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidin-5-yl]-(3-nitrophenyl)methyl] sulfite.
What is the SMILES notation for [[(5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidin-5-yl]-(3-nitrophenyl)methyl] sulfite?
The canonical SMILES for [[(5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidin-5-yl]-(3-nitrophenyl)methyl] sulfite is CC(C)(C)OC(=O)N1C[C@@H](C(OS(=O)[O-])c2cccc([N+](=O)[O-])c2)OC1=O.
What is the InChIKey of [[(5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidin-5-yl]-(3-nitrophenyl)methyl] sulfite?
The InChIKey is DURQXJUGHJKQDV-PXYINDEMSA-M. The full InChI is InChI=1S/C15H18N2O9S/c1-15(2,3)25-14(19)16-8-11(24-13(16)18)12(26-27(22)23)9-5-4-6-10(7-9)17(20)21/h4-7,11-12H,8H2,1-3H3,(H,22,23)/p-1/t11-,12?/m0/s1.
What are the key properties of [[(5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidin-5-yl]-(3-nitrophenyl)methyl] sulfite?
[[(5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidin-5-yl]-(3-nitrophenyl)methyl] sulfite has a molecular weight of 401.37 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[(5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidin-5-yl]-(3-nitrophenyl)methyl] sulfite is sourced from PubChem (CID 175367092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).