ethyl N-[(1R,2R)-2-diethoxyphosphoryl-2-hydroxy-1-(4-nitrophenyl)ethyl]carbamate

C15H23N2O8P — CID 23420187

IUPACethyl N-[(1R,2R)-2-diethoxyphosphoryl-2-hydroxy-1-(4-nitrophenyl)ethyl]carbamate
SMILESCCOC(=O)N[C@H](c1ccc([N+](=O)[O-])cc1)[C@H](O)P(=O)(OCC)OCC
InChIInChI=1S/C15H23N2O8P/c1-4-23-15(19)16-13(11-7-9-12(10-8-11)17(20)21)14(18)26(22,24-5-2)25-6-3/h7-10,13-14,18H,4-6H2,1-3H3,(H,16,19)/t13-,14-/m1/s1
InChIKeyJHZMQHAOMFVGGA-ZIAGYGMSSA-N
MW390.33 g/mol
LogP2.97
Rot. Bonds10

About ethyl N-[(1R,2R)-2-diethoxyphosphoryl-2-hydroxy-1-(4-nitrophenyl)ethyl]carbamate

ethyl N-[(1R,2R)-2-diethoxyphosphoryl-2-hydroxy-1-(4-nitrophenyl)ethyl]carbamate (PubChem CID 23420187) has the molecular formula C15H23N2O8P and a molecular weight of 390.33 g/mol. Its IUPAC name is ethyl N-[(1R,2R)-2-diethoxyphosphoryl-2-hydroxy-1-(4-nitrophenyl)ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(1R,2R)-2-diethoxyphosphoryl-2-hydroxy-1-(4-nitrophenyl)ethyl]carbamate
PubChem CID23420187
Molecular FormulaC15H23N2O8P
Molecular Weight390.33 g/mol
Exact Mass390.12
IUPAC Nameethyl N-[(1R,2R)-2-diethoxyphosphoryl-2-hydroxy-1-(4-nitrophenyl)ethyl]carbamate
SMILESCCOC(=O)N[C@H](c1ccc([N+](=O)[O-])cc1)[C@H](O)P(=O)(OCC)OCC
InChIInChI=1S/C15H23N2O8P/c1-4-23-15(19)16-13(11-7-9-12(10-8-11)17(20)21)14(18)26(22,24-5-2)25-6-3/h7-10,13-14,18H,4-6H2,1-3H3,(H,16,19)/t13-,14-/m1/s1
InChIKeyJHZMQHAOMFVGGA-ZIAGYGMSSA-N
XLogP2.97
TPSA137.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

ethyl N-[(1R,2R)-2-diethoxyphosphoryl-2-hydroxy-1-naphthalen-2-ylethyl]carbamate
CID 23420188
benzyl N-[(R)-diethoxyphosphoryl-(4-nitrophenyl)methyl]carbamate
CID 101262306
1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene
CID 87339294
[diethoxyphosphoryl-(4-nitrophenyl)methyl] acetate
CID 11427518
ethyl 2-(2-aminoethoxy)-2-(4-nitrophenyl)acetate
CID 175070087
tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
CID 16744629
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline
CID 102432813
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499
ethyl 2-hydroxy-3-(4-methylanilino)-3-(4-nitrophenyl)propanoate
CID 75066711
ethyl 2-fluoro-2-(4-nitrophenyl)acetate
CID 132529905
2-diethoxyphosphoryl-1-(4-nitrophenyl)ethanamine
CID 72780939
N-[(S)-diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline
CID 7083751

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1R,2R)-2-diethoxyphosphoryl-2-hydroxy-1-(4-nitrophenyl)ethyl]carbamate?
The IUPAC name of ethyl N-[(1R,2R)-2-diethoxyphosphoryl-2-hydroxy-1-(4-nitrophenyl)ethyl]carbamate (CID 23420187) is ethyl N-[(1R,2R)-2-diethoxyphosphoryl-2-hydroxy-1-(4-nitrophenyl)ethyl]carbamate.
What is the SMILES notation for ethyl N-[(1R,2R)-2-diethoxyphosphoryl-2-hydroxy-1-(4-nitrophenyl)ethyl]carbamate?
The canonical SMILES for ethyl N-[(1R,2R)-2-diethoxyphosphoryl-2-hydroxy-1-(4-nitrophenyl)ethyl]carbamate is CCOC(=O)N[C@H](c1ccc([N+](=O)[O-])cc1)[C@H](O)P(=O)(OCC)OCC.
What is the InChIKey of ethyl N-[(1R,2R)-2-diethoxyphosphoryl-2-hydroxy-1-(4-nitrophenyl)ethyl]carbamate?
The InChIKey is JHZMQHAOMFVGGA-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H23N2O8P/c1-4-23-15(19)16-13(11-7-9-12(10-8-11)17(20)21)14(18)26(22,24-5-2)25-6-3/h7-10,13-14,18H,4-6H2,1-3H3,(H,16,19)/t13-,14-/m1/s1.
What are the key properties of ethyl N-[(1R,2R)-2-diethoxyphosphoryl-2-hydroxy-1-(4-nitrophenyl)ethyl]carbamate?
ethyl N-[(1R,2R)-2-diethoxyphosphoryl-2-hydroxy-1-(4-nitrophenyl)ethyl]carbamate has a molecular weight of 390.33 g/mol, XLogP of 2.97, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1R,2R)-2-diethoxyphosphoryl-2-hydroxy-1-(4-nitrophenyl)ethyl]carbamate is sourced from PubChem (CID 23420187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).