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

C19H28N3O8P — CID 10027102

IUPACethyl 3-dimorpholin-4-ylphosphoryloxy-3-(4-nitrophenyl)propanoate
SMILESCCOC(=O)CC(OP(=O)(N1CCOCC1)N1CCOCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H28N3O8P/c1-2-29-19(23)15-18(16-3-5-17(6-4-16)22(24)25)30-31(26,20-7-11-27-12-8-20)21-9-13-28-14-10-21/h3-6,18H,2,7-15H2,1H3
InChIKeyXMFGBMXOEWLHQE-UHFFFAOYSA-N
MW457.42 g/mol
LogP2.38
Rot. Bonds9

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

ethyl 3-dimorpholin-4-ylphosphoryloxy-3-(4-nitrophenyl)propanoate (PubChem CID 10027102) has the molecular formula C19H28N3O8P and a molecular weight of 457.42 g/mol. Its IUPAC name is ethyl 3-dimorpholin-4-ylphosphoryloxy-3-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-dimorpholin-4-ylphosphoryloxy-3-(4-nitrophenyl)propanoate
PubChem CID10027102
Molecular FormulaC19H28N3O8P
Molecular Weight457.42 g/mol
Exact Mass457.16
IUPAC Nameethyl 3-dimorpholin-4-ylphosphoryloxy-3-(4-nitrophenyl)propanoate
SMILESCCOC(=O)CC(OP(=O)(N1CCOCC1)N1CCOCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H28N3O8P/c1-2-29-19(23)15-18(16-3-5-17(6-4-16)22(24)25)30-31(26,20-7-11-27-12-8-20)21-9-13-28-14-10-21/h3-6,18H,2,7-15H2,1H3
InChIKeyXMFGBMXOEWLHQE-UHFFFAOYSA-N
XLogP2.38
TPSA120.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 52.38
H-Bond Donors ≤ 50
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 3-dimorpholin-4-ylphosphanyloxy-3-(4-nitrophenyl)propanoate
CID 10343231
[2-[bis(aziridin-1-yl)phosphoryloxy]-2-(4-nitrophenyl)ethyl] acetate
CID 135133672
ethyl (3R)-3-ethoxy-3-(4-nitrophenyl)propanoate
CID 129379762
ethyl 2-(4-nitrophenyl)hexanoate
CID 67154048
ethyl 2-fluoro-2-(4-nitrophenyl)acetate
CID 132529905
tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
CID 16744629
4-[1-(4-nitrophenyl)ethyl]morpholine
CID 13398803
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
ethyl (2E)-2-morpholin-4-yl-2-[(4-nitrophenyl)hydrazinylidene]acetate
CID 11141807
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499

Frequently Asked Questions

What is the IUPAC name of ethyl 3-dimorpholin-4-ylphosphoryloxy-3-(4-nitrophenyl)propanoate?
The IUPAC name of ethyl 3-dimorpholin-4-ylphosphoryloxy-3-(4-nitrophenyl)propanoate (CID 10027102) is ethyl 3-dimorpholin-4-ylphosphoryloxy-3-(4-nitrophenyl)propanoate.
What is the SMILES notation for ethyl 3-dimorpholin-4-ylphosphoryloxy-3-(4-nitrophenyl)propanoate?
The canonical SMILES for ethyl 3-dimorpholin-4-ylphosphoryloxy-3-(4-nitrophenyl)propanoate is CCOC(=O)CC(OP(=O)(N1CCOCC1)N1CCOCC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 3-dimorpholin-4-ylphosphoryloxy-3-(4-nitrophenyl)propanoate?
The InChIKey is XMFGBMXOEWLHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N3O8P/c1-2-29-19(23)15-18(16-3-5-17(6-4-16)22(24)25)30-31(26,20-7-11-27-12-8-20)21-9-13-28-14-10-21/h3-6,18H,2,7-15H2,1H3.
What are the key properties of ethyl 3-dimorpholin-4-ylphosphoryloxy-3-(4-nitrophenyl)propanoate?
ethyl 3-dimorpholin-4-ylphosphoryloxy-3-(4-nitrophenyl)propanoate has a molecular weight of 457.42 g/mol, XLogP of 2.38, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-dimorpholin-4-ylphosphoryloxy-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 10027102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).