(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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Related Compounds

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CID 10335120
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CID 11432467
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CID 11382580
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CID 22903098
CID 22903098
CID 54381796
CID 54381796
CID 87721433
CID 87721433
CID 2313635
CID 2313635
CID 11171803
CID 11171803
CID 13214052
CID 13214052
CID 13214053
CID 13214053
CID 15653666
CID 15653666

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).