methyl 3-[bis(2-methoxyethyl)amino]-2-bromopropanoate

C10H20BrNO4 — CID 81099418

IUPACmethyl 3-[bis(2-methoxyethyl)amino]-2-bromopropanoate
SMILESCOCCN(CCOC)CC(Br)C(=O)OC
InChIInChI=1S/C10H20BrNO4/c1-14-6-4-12(5-7-15-2)8-9(11)10(13)16-3/h9H,4-8H2,1-3H3
InChIKeyCQMZXUAOUQEAOY-UHFFFAOYSA-N
MW298.18 g/mol
LogP0.52
Rot. Bonds9

About methyl 3-[bis(2-methoxyethyl)amino]-2-bromopropanoate

methyl 3-[bis(2-methoxyethyl)amino]-2-bromopropanoate (PubChem CID 81099418) has the molecular formula C10H20BrNO4 and a molecular weight of 298.18 g/mol. Its IUPAC name is methyl 3-[bis(2-methoxyethyl)amino]-2-bromopropanoate.

Molecular Properties

Compound Namemethyl 3-[bis(2-methoxyethyl)amino]-2-bromopropanoate
PubChem CID81099418
Molecular FormulaC10H20BrNO4
Molecular Weight298.18 g/mol
Exact Mass297.06
IUPAC Namemethyl 3-[bis(2-methoxyethyl)amino]-2-bromopropanoate
SMILESCOCCN(CCOC)CC(Br)C(=O)OC
InChIInChI=1S/C10H20BrNO4/c1-14-6-4-12(5-7-15-2)8-9(11)10(13)16-3/h9H,4-8H2,1-3H3
InChIKeyCQMZXUAOUQEAOY-UHFFFAOYSA-N
XLogP0.52
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-3-[ethyl(2-methoxyethyl)amino]propanoate
CID 81099300
methyl 3-[bis(2-hydroxyethyl)amino]-2-bromopropanoate
CID 81099922
methyl 3-[bis(3-methylbutyl)amino]-2-bromopropanoate
CID 114011184
methyl 3-[bis(2-methoxyethyl)amino]-2-methylpropanoate
CID 60649296
methyl 3-[2-methoxyethyl(3-methoxypropyl)amino]-2-methylpropanoate
CID 54989932
methyl 2-bromo-5-methoxypentanoate
CID 130430198
3-[bis(2-methoxyethyl)amino]-2-methylpropanoic acid
CID 61418249
methyl 2-bromo-3-[2-(2-methoxyethoxy)ethoxy]propanoate
CID 104559740
methyl 2-bromo-3-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]propanoate
CID 81099763
1-[bis(2-methoxyethyl)amino]propan-2-ol
CID 59693413
methyl 2-acetamido-3-[ethyl(2-methoxyethyl)amino]propanoate
CID 65475175
methyl 2-bromo-3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanoate
CID 81100726

Frequently Asked Questions

What is the IUPAC name of methyl 3-[bis(2-methoxyethyl)amino]-2-bromopropanoate?
The IUPAC name of methyl 3-[bis(2-methoxyethyl)amino]-2-bromopropanoate (CID 81099418) is methyl 3-[bis(2-methoxyethyl)amino]-2-bromopropanoate.
What is the SMILES notation for methyl 3-[bis(2-methoxyethyl)amino]-2-bromopropanoate?
The canonical SMILES for methyl 3-[bis(2-methoxyethyl)amino]-2-bromopropanoate is COCCN(CCOC)CC(Br)C(=O)OC.
What is the InChIKey of methyl 3-[bis(2-methoxyethyl)amino]-2-bromopropanoate?
The InChIKey is CQMZXUAOUQEAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20BrNO4/c1-14-6-4-12(5-7-15-2)8-9(11)10(13)16-3/h9H,4-8H2,1-3H3.
What are the key properties of methyl 3-[bis(2-methoxyethyl)amino]-2-bromopropanoate?
methyl 3-[bis(2-methoxyethyl)amino]-2-bromopropanoate has a molecular weight of 298.18 g/mol, XLogP of 0.52, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[bis(2-methoxyethyl)amino]-2-bromopropanoate is sourced from PubChem (CID 81099418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).