methyl 2-bromo-3-[cyclohexyl(2-hydroxyethyl)amino]propanoate

C12H22BrNO3 — CID 81100095

IUPACmethyl 2-bromo-3-[cyclohexyl(2-hydroxyethyl)amino]propanoate
SMILESCOC(=O)C(Br)CN(CCO)C1CCCCC1
InChIInChI=1S/C12H22BrNO3/c1-17-12(16)11(13)9-14(7-8-15)10-5-3-2-4-6-10/h10-11,15H,2-9H2,1H3
InChIKeyZBFCIRZXZQRPDX-UHFFFAOYSA-N
MW308.22 g/mol
LogP1.55
Rot. Bonds6

About methyl 2-bromo-3-[cyclohexyl(2-hydroxyethyl)amino]propanoate

methyl 2-bromo-3-[cyclohexyl(2-hydroxyethyl)amino]propanoate (PubChem CID 81100095) has the molecular formula C12H22BrNO3 and a molecular weight of 308.22 g/mol. Its IUPAC name is methyl 2-bromo-3-[cyclohexyl(2-hydroxyethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[cyclohexyl(2-hydroxyethyl)amino]propanoate
PubChem CID81100095
Molecular FormulaC12H22BrNO3
Molecular Weight308.22 g/mol
Exact Mass307.08
IUPAC Namemethyl 2-bromo-3-[cyclohexyl(2-hydroxyethyl)amino]propanoate
SMILESCOC(=O)C(Br)CN(CCO)C1CCCCC1
InChIInChI=1S/C12H22BrNO3/c1-17-12(16)11(13)9-14(7-8-15)10-5-3-2-4-6-10/h10-11,15H,2-9H2,1H3
InChIKeyZBFCIRZXZQRPDX-UHFFFAOYSA-N
XLogP1.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-bromo-3-[cyclohexyl(2-hydroxyethyl)amino]propanoate 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-hydroxyethyl)amino]-2-bromopropanoate
CID 81099922
3-[cycloheptyl(2-hydroxyethyl)amino]-2-methylpropanoic acid
CID 82329620
methyl 2-[cyclobutyl(2-hydroxyethyl)amino]acetate
CID 102677162
2-[cyclohexyl(2-ethylbutyl)amino]ethanol
CID 82930046
2-[cyclohexyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethanol
CID 104566071
2-[cyclohexyl(2,2-difluoroethyl)amino]ethanol
CID 62016408
4-[cyclohexyl(2-hydroxyethyl)amino]-3-hydroxybutanoic acid
CID 82770886
1-[cyclohexyl(2-hydroxyethyl)amino]-3-methoxypropan-2-one
CID 107507311
methyl 2-[[2-[cyclohexyl(2-hydroxyethyl)amino]acetyl]amino]-3-phenylpropanoate
CID 78826843
2-[cyclohexyl(2-hydroxyethyl)amino]ethanol;nickel
CID 88833532
2-[(2-bromo-3,3,3-trifluoropropyl)-cyclopentylamino]ethanol
CID 64758568
1-[cyclohexyl(2-hydroxyethyl)amino]-3-methylbutan-2-one
CID 79395277

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[cyclohexyl(2-hydroxyethyl)amino]propanoate?
The IUPAC name of methyl 2-bromo-3-[cyclohexyl(2-hydroxyethyl)amino]propanoate (CID 81100095) is methyl 2-bromo-3-[cyclohexyl(2-hydroxyethyl)amino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[cyclohexyl(2-hydroxyethyl)amino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[cyclohexyl(2-hydroxyethyl)amino]propanoate is COC(=O)C(Br)CN(CCO)C1CCCCC1.
What is the InChIKey of methyl 2-bromo-3-[cyclohexyl(2-hydroxyethyl)amino]propanoate?
The InChIKey is ZBFCIRZXZQRPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNO3/c1-17-12(16)11(13)9-14(7-8-15)10-5-3-2-4-6-10/h10-11,15H,2-9H2,1H3.
What are the key properties of methyl 2-bromo-3-[cyclohexyl(2-hydroxyethyl)amino]propanoate?
methyl 2-bromo-3-[cyclohexyl(2-hydroxyethyl)amino]propanoate has a molecular weight of 308.22 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[cyclohexyl(2-hydroxyethyl)amino]propanoate is sourced from PubChem (CID 81100095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).