(3S,5R)-3-diethoxyphosphoryl-2-methyl-5-(2-nitrophenyl)-1,2-oxazolidine

C14H21N2O6P — CID 72946242

IUPAC(3S,5R)-3-diethoxyphosphoryl-2-methyl-5-(2-nitrophenyl)-1,2-oxazolidine
SMILESCCOP(=O)(OCC)[C@H]1C[C@H](c2ccccc2[N+](=O)[O-])ON1C
InChIInChI=1S/C14H21N2O6P/c1-4-20-23(19,21-5-2)14-10-13(22-15(14)3)11-8-6-7-9-12(11)16(17)18/h6-9,13-14H,4-5,10H2,1-3H3/t13-,14+/m1/s1
InChIKeyUXLTTXLROXHCBN-KGLIPLIRSA-N
MW344.30 g/mol
LogP3.50
Rot. Bonds7

About (3S,5R)-3-diethoxyphosphoryl-2-methyl-5-(2-nitrophenyl)-1,2-oxazolidine

(3S,5R)-3-diethoxyphosphoryl-2-methyl-5-(2-nitrophenyl)-1,2-oxazolidine (PubChem CID 72946242) has the molecular formula C14H21N2O6P and a molecular weight of 344.30 g/mol. Its IUPAC name is (3S,5R)-3-diethoxyphosphoryl-2-methyl-5-(2-nitrophenyl)-1,2-oxazolidine.

Molecular Properties

Compound Name(3S,5R)-3-diethoxyphosphoryl-2-methyl-5-(2-nitrophenyl)-1,2-oxazolidine
PubChem CID72946242
Molecular FormulaC14H21N2O6P
Molecular Weight344.30 g/mol
Exact Mass344.11
IUPAC Name(3S,5R)-3-diethoxyphosphoryl-2-methyl-5-(2-nitrophenyl)-1,2-oxazolidine
SMILESCCOP(=O)(OCC)[C@H]1C[C@H](c2ccccc2[N+](=O)[O-])ON1C
InChIInChI=1S/C14H21N2O6P/c1-4-20-23(19,21-5-2)14-10-13(22-15(14)3)11-8-6-7-9-12(11)16(17)18/h6-9,13-14H,4-5,10H2,1-3H3/t13-,14+/m1/s1
InChIKeyUXLTTXLROXHCBN-KGLIPLIRSA-N
XLogP3.50
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 53.50
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-diethoxyphosphoryl-2-methyl-5-(2-nitrophenyl)-1,2-oxazolidine?
The IUPAC name of (3S,5R)-3-diethoxyphosphoryl-2-methyl-5-(2-nitrophenyl)-1,2-oxazolidine (CID 72946242) is (3S,5R)-3-diethoxyphosphoryl-2-methyl-5-(2-nitrophenyl)-1,2-oxazolidine.
What is the SMILES notation for (3S,5R)-3-diethoxyphosphoryl-2-methyl-5-(2-nitrophenyl)-1,2-oxazolidine?
The canonical SMILES for (3S,5R)-3-diethoxyphosphoryl-2-methyl-5-(2-nitrophenyl)-1,2-oxazolidine is CCOP(=O)(OCC)[C@H]1C[C@H](c2ccccc2[N+](=O)[O-])ON1C.
What is the InChIKey of (3S,5R)-3-diethoxyphosphoryl-2-methyl-5-(2-nitrophenyl)-1,2-oxazolidine?
The InChIKey is UXLTTXLROXHCBN-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H21N2O6P/c1-4-20-23(19,21-5-2)14-10-13(22-15(14)3)11-8-6-7-9-12(11)16(17)18/h6-9,13-14H,4-5,10H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of (3S,5R)-3-diethoxyphosphoryl-2-methyl-5-(2-nitrophenyl)-1,2-oxazolidine?
(3S,5R)-3-diethoxyphosphoryl-2-methyl-5-(2-nitrophenyl)-1,2-oxazolidine has a molecular weight of 344.30 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-diethoxyphosphoryl-2-methyl-5-(2-nitrophenyl)-1,2-oxazolidine is sourced from PubChem (CID 72946242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).