ethyl 3-dimorpholin-4-ylphosphanyloxy-3-(4-nitrophenyl)propanoate

C19H28N3O7P — CID 10343231

IUPACethyl 3-dimorpholin-4-ylphosphanyloxy-3-(4-nitrophenyl)propanoate
SMILESCCOC(=O)CC(OP(N1CCOCC1)N1CCOCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H28N3O7P/c1-2-28-19(23)15-18(16-3-5-17(6-4-16)22(24)25)29-30(20-7-11-26-12-8-20)21-9-13-27-14-10-21/h3-6,18H,2,7-15H2,1H3
InChIKeyQINQOAZLPUMSMK-UHFFFAOYSA-N
MW441.42 g/mol
LogP2.50
Rot. Bonds9

About ethyl 3-dimorpholin-4-ylphosphanyloxy-3-(4-nitrophenyl)propanoate

ethyl 3-dimorpholin-4-ylphosphanyloxy-3-(4-nitrophenyl)propanoate (PubChem CID 10343231) has the molecular formula C19H28N3O7P and a molecular weight of 441.42 g/mol. Its IUPAC name is ethyl 3-dimorpholin-4-ylphosphanyloxy-3-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-dimorpholin-4-ylphosphanyloxy-3-(4-nitrophenyl)propanoate
PubChem CID10343231
Molecular FormulaC19H28N3O7P
Molecular Weight441.42 g/mol
Exact Mass441.17
IUPAC Nameethyl 3-dimorpholin-4-ylphosphanyloxy-3-(4-nitrophenyl)propanoate
SMILESCCOC(=O)CC(OP(N1CCOCC1)N1CCOCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H28N3O7P/c1-2-28-19(23)15-18(16-3-5-17(6-4-16)22(24)25)29-30(20-7-11-26-12-8-20)21-9-13-27-14-10-21/h3-6,18H,2,7-15H2,1H3
InChIKeyQINQOAZLPUMSMK-UHFFFAOYSA-N
XLogP2.50
TPSA103.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 52.50
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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-dimorpholin-4-ylphosphoryloxy-3-(4-nitrophenyl)propanoate
CID 10027102
ethyl (3R)-3-ethoxy-3-(4-nitrophenyl)propanoate
CID 129379762
ethyl 2-(4-nitrophenyl)hexanoate
CID 67154048
tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
CID 16744629
4-[1-(4-nitrophenyl)ethyl]morpholine
CID 13398803
ethyl 2-fluoro-2-(4-nitrophenyl)acetate
CID 132529905
ethyl (3R)-3-hydroxy-4-(4-nitrophenyl)butanoate
CID 141390855
ethyl 4-amino-2-(4-nitrophenyl)butanoate
CID 118348003
2-morpholin-4-yl-2-(4-nitrophenyl)ethanamine
CID 82041960
3-(dimethylamino)propyl 3-[bis[bis(2-chloroethyl)amino]phosphanyloxy]-3-(4-nitrophenyl)propanoate
CID 10100238
ethyl (2E)-2-morpholin-4-yl-2-[(4-nitrophenyl)hydrazinylidene]acetate
CID 11141807
diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
CID 59464037

Frequently Asked Questions

What is the IUPAC name of ethyl 3-dimorpholin-4-ylphosphanyloxy-3-(4-nitrophenyl)propanoate?
The IUPAC name of ethyl 3-dimorpholin-4-ylphosphanyloxy-3-(4-nitrophenyl)propanoate (CID 10343231) is ethyl 3-dimorpholin-4-ylphosphanyloxy-3-(4-nitrophenyl)propanoate.
What is the SMILES notation for ethyl 3-dimorpholin-4-ylphosphanyloxy-3-(4-nitrophenyl)propanoate?
The canonical SMILES for ethyl 3-dimorpholin-4-ylphosphanyloxy-3-(4-nitrophenyl)propanoate is CCOC(=O)CC(OP(N1CCOCC1)N1CCOCC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 3-dimorpholin-4-ylphosphanyloxy-3-(4-nitrophenyl)propanoate?
The InChIKey is QINQOAZLPUMSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N3O7P/c1-2-28-19(23)15-18(16-3-5-17(6-4-16)22(24)25)29-30(20-7-11-26-12-8-20)21-9-13-27-14-10-21/h3-6,18H,2,7-15H2,1H3.
What are the key properties of ethyl 3-dimorpholin-4-ylphosphanyloxy-3-(4-nitrophenyl)propanoate?
ethyl 3-dimorpholin-4-ylphosphanyloxy-3-(4-nitrophenyl)propanoate has a molecular weight of 441.42 g/mol, XLogP of 2.50, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-dimorpholin-4-ylphosphanyloxy-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 10343231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).