ethyl 2-[[3-bromopropyl(methyl)amino]-methoxyphosphoryl]acetate

C9H19BrNO4P — CID 23421935

IUPACethyl 2-[[3-bromopropyl(methyl)amino]-methoxyphosphoryl]acetate
SMILESCCOC(=O)CP(=O)(OC)N(C)CCCBr
InChIInChI=1S/C9H19BrNO4P/c1-4-15-9(12)8-16(13,14-3)11(2)7-5-6-10/h4-8H2,1-3H3
InChIKeyGESCYLMXHRLSSX-UHFFFAOYSA-N
MW316.13 g/mol
LogP2.11
Rot. Bonds8

About ethyl 2-[[3-bromopropyl(methyl)amino]-methoxyphosphoryl]acetate

ethyl 2-[[3-bromopropyl(methyl)amino]-methoxyphosphoryl]acetate (PubChem CID 23421935) has the molecular formula C9H19BrNO4P and a molecular weight of 316.13 g/mol. Its IUPAC name is ethyl 2-[[3-bromopropyl(methyl)amino]-methoxyphosphoryl]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-bromopropyl(methyl)amino]-methoxyphosphoryl]acetate
PubChem CID23421935
Molecular FormulaC9H19BrNO4P
Molecular Weight316.13 g/mol
Exact Mass315.02
IUPAC Nameethyl 2-[[3-bromopropyl(methyl)amino]-methoxyphosphoryl]acetate
SMILESCCOC(=O)CP(=O)(OC)N(C)CCCBr
InChIInChI=1S/C9H19BrNO4P/c1-4-15-9(12)8-16(13,14-3)11(2)7-5-6-10/h4-8H2,1-3H3
InChIKeyGESCYLMXHRLSSX-UHFFFAOYSA-N
XLogP2.11
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.13
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-bromopropyl(methyl)amino]-methoxyphosphoryl]acetate?
The IUPAC name of ethyl 2-[[3-bromopropyl(methyl)amino]-methoxyphosphoryl]acetate (CID 23421935) is ethyl 2-[[3-bromopropyl(methyl)amino]-methoxyphosphoryl]acetate.
What is the SMILES notation for ethyl 2-[[3-bromopropyl(methyl)amino]-methoxyphosphoryl]acetate?
The canonical SMILES for ethyl 2-[[3-bromopropyl(methyl)amino]-methoxyphosphoryl]acetate is CCOC(=O)CP(=O)(OC)N(C)CCCBr.
What is the InChIKey of ethyl 2-[[3-bromopropyl(methyl)amino]-methoxyphosphoryl]acetate?
The InChIKey is GESCYLMXHRLSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19BrNO4P/c1-4-15-9(12)8-16(13,14-3)11(2)7-5-6-10/h4-8H2,1-3H3.
What are the key properties of ethyl 2-[[3-bromopropyl(methyl)amino]-methoxyphosphoryl]acetate?
ethyl 2-[[3-bromopropyl(methyl)amino]-methoxyphosphoryl]acetate has a molecular weight of 316.13 g/mol, XLogP of 2.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-bromopropyl(methyl)amino]-methoxyphosphoryl]acetate is sourced from PubChem (CID 23421935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).