[(4S,5S)-3-benzyl-5-(4-nitrophenyl)-1,3-oxazolidin-4-yl]methanol

C17H18N2O4 — CID 15367190

IUPAC[(4S,5S)-3-benzyl-5-(4-nitrophenyl)-1,3-oxazolidin-4-yl]methanol
SMILESO=[N+]([O-])c1ccc([C@@H]2OCN(Cc3ccccc3)[C@H]2CO)cc1
InChIInChI=1S/C17H18N2O4/c20-11-16-17(14-6-8-15(9-7-14)19(21)22)23-12-18(16)10-13-4-2-1-3-5-13/h1-9,16-17,20H,10-12H2/t16-,17-/m0/s1
InChIKeyTVUHVYUNMNZNPZ-IRXDYDNUSA-N
MW314.34 g/mol
LogP2.49
Rot. Bonds5

About [(4S,5S)-3-benzyl-5-(4-nitrophenyl)-1,3-oxazolidin-4-yl]methanol

[(4S,5S)-3-benzyl-5-(4-nitrophenyl)-1,3-oxazolidin-4-yl]methanol (PubChem CID 15367190) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is [(4S,5S)-3-benzyl-5-(4-nitrophenyl)-1,3-oxazolidin-4-yl]methanol.

Molecular Properties

Compound Name[(4S,5S)-3-benzyl-5-(4-nitrophenyl)-1,3-oxazolidin-4-yl]methanol
PubChem CID15367190
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name[(4S,5S)-3-benzyl-5-(4-nitrophenyl)-1,3-oxazolidin-4-yl]methanol
SMILESO=[N+]([O-])c1ccc([C@@H]2OCN(Cc3ccccc3)[C@H]2CO)cc1
InChIInChI=1S/C17H18N2O4/c20-11-16-17(14-6-8-15(9-7-14)19(21)22)23-12-18(16)10-13-4-2-1-3-5-13/h1-9,16-17,20H,10-12H2/t16-,17-/m0/s1
InChIKeyTVUHVYUNMNZNPZ-IRXDYDNUSA-N
XLogP2.49
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-3-benzyl-5-(4-nitrophenyl)-1,3-oxazolidin-4-yl]methanol?
The IUPAC name of [(4S,5S)-3-benzyl-5-(4-nitrophenyl)-1,3-oxazolidin-4-yl]methanol (CID 15367190) is [(4S,5S)-3-benzyl-5-(4-nitrophenyl)-1,3-oxazolidin-4-yl]methanol.
What is the SMILES notation for [(4S,5S)-3-benzyl-5-(4-nitrophenyl)-1,3-oxazolidin-4-yl]methanol?
The canonical SMILES for [(4S,5S)-3-benzyl-5-(4-nitrophenyl)-1,3-oxazolidin-4-yl]methanol is O=[N+]([O-])c1ccc([C@@H]2OCN(Cc3ccccc3)[C@H]2CO)cc1.
What is the InChIKey of [(4S,5S)-3-benzyl-5-(4-nitrophenyl)-1,3-oxazolidin-4-yl]methanol?
The InChIKey is TVUHVYUNMNZNPZ-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H18N2O4/c20-11-16-17(14-6-8-15(9-7-14)19(21)22)23-12-18(16)10-13-4-2-1-3-5-13/h1-9,16-17,20H,10-12H2/t16-,17-/m0/s1.
What are the key properties of [(4S,5S)-3-benzyl-5-(4-nitrophenyl)-1,3-oxazolidin-4-yl]methanol?
[(4S,5S)-3-benzyl-5-(4-nitrophenyl)-1,3-oxazolidin-4-yl]methanol has a molecular weight of 314.34 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-3-benzyl-5-(4-nitrophenyl)-1,3-oxazolidin-4-yl]methanol is sourced from PubChem (CID 15367190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).