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

C8H16BrNO4 — CID 81099922

IUPACmethyl 3-[bis(2-hydroxyethyl)amino]-2-bromopropanoate
SMILESCOC(=O)C(Br)CN(CCO)CCO
InChIInChI=1S/C8H16BrNO4/c1-14-8(13)7(9)6-10(2-4-11)3-5-12/h7,11-12H,2-6H2,1H3
InChIKeyRIKCXLPPURKHET-UHFFFAOYSA-N
MW270.12 g/mol
LogP-0.79
Rot. Bonds7

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

methyl 3-[bis(2-hydroxyethyl)amino]-2-bromopropanoate (PubChem CID 81099922) has the molecular formula C8H16BrNO4 and a molecular weight of 270.12 g/mol. Its IUPAC name is methyl 3-[bis(2-hydroxyethyl)amino]-2-bromopropanoate.

Molecular Properties

Compound Namemethyl 3-[bis(2-hydroxyethyl)amino]-2-bromopropanoate
PubChem CID81099922
Molecular FormulaC8H16BrNO4
Molecular Weight270.12 g/mol
Exact Mass269.03
IUPAC Namemethyl 3-[bis(2-hydroxyethyl)amino]-2-bromopropanoate
SMILESCOC(=O)C(Br)CN(CCO)CCO
InChIInChI=1S/C8H16BrNO4/c1-14-8(13)7(9)6-10(2-4-11)3-5-12/h7,11-12H,2-6H2,1H3
InChIKeyRIKCXLPPURKHET-UHFFFAOYSA-N
XLogP-0.79
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.12
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[bis(2-hydroxyethyl)amino]-2-bromopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[bis(2-methoxyethyl)amino]-2-bromopropanoate
CID 81099418
methyl 3-[bis(3-methylbutyl)amino]-2-bromopropanoate
CID 114011184
methyl 2-bromo-3-[ethyl(2-methoxyethyl)amino]propanoate
CID 81099300
methyl 2-bromo-3-[cyclohexyl(2-hydroxyethyl)amino]propanoate
CID 81100095
methyl 2-bromo-3-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]propanoate
CID 81099763
methyl 2-bromo-3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanoate
CID 81100726
methyl 3-[bis(2-hydroxyethyl)amino]-2-phenylpropanoate
CID 64565444
methyl 2-bromo-3-[3-(diethylamino)propylamino]propanoate
CID 103234576
2-[2,2-dimethoxyethyl(2-hydroxyethyl)amino]ethanol
CID 66222761
2-[bis(2-hydroxyethyl)amino]ethyl 2-bromopropanoate
CID 162508602
methyl (2R,3R)-2,3,4-tribromobutanoate
CID 98084971
methyl (2S,3R)-2,3,4-tribromobutanoate
CID 98084970

Frequently Asked Questions

What is the IUPAC name of methyl 3-[bis(2-hydroxyethyl)amino]-2-bromopropanoate?
The IUPAC name of methyl 3-[bis(2-hydroxyethyl)amino]-2-bromopropanoate (CID 81099922) is methyl 3-[bis(2-hydroxyethyl)amino]-2-bromopropanoate.
What is the SMILES notation for methyl 3-[bis(2-hydroxyethyl)amino]-2-bromopropanoate?
The canonical SMILES for methyl 3-[bis(2-hydroxyethyl)amino]-2-bromopropanoate is COC(=O)C(Br)CN(CCO)CCO.
What is the InChIKey of methyl 3-[bis(2-hydroxyethyl)amino]-2-bromopropanoate?
The InChIKey is RIKCXLPPURKHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BrNO4/c1-14-8(13)7(9)6-10(2-4-11)3-5-12/h7,11-12H,2-6H2,1H3.
What are the key properties of methyl 3-[bis(2-hydroxyethyl)amino]-2-bromopropanoate?
methyl 3-[bis(2-hydroxyethyl)amino]-2-bromopropanoate has a molecular weight of 270.12 g/mol, XLogP of -0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[bis(2-hydroxyethyl)amino]-2-bromopropanoate is sourced from PubChem (CID 81099922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).