methyl 2-bromo-3-[3-(2,2-difluoroethoxy)propanoylamino]propanoate

C9H14BrF2NO4 — CID 103492443

IUPACmethyl 2-bromo-3-[3-(2,2-difluoroethoxy)propanoylamino]propanoate
SMILESCOC(=O)C(Br)CNC(=O)CCOCC(F)F
InChIInChI=1S/C9H14BrF2NO4/c1-16-9(15)6(10)4-13-8(14)2-3-17-5-7(11)12/h6-7H,2-5H2,1H3,(H,13,14)
InChIKeyLAQIXNJWPIORPT-UHFFFAOYSA-N
MW318.11 g/mol
LogP0.71
Rot. Bonds8

About methyl 2-bromo-3-[3-(2,2-difluoroethoxy)propanoylamino]propanoate

methyl 2-bromo-3-[3-(2,2-difluoroethoxy)propanoylamino]propanoate (PubChem CID 103492443) has the molecular formula C9H14BrF2NO4 and a molecular weight of 318.11 g/mol. Its IUPAC name is methyl 2-bromo-3-[3-(2,2-difluoroethoxy)propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[3-(2,2-difluoroethoxy)propanoylamino]propanoate
PubChem CID103492443
Molecular FormulaC9H14BrF2NO4
Molecular Weight318.11 g/mol
Exact Mass317.01
IUPAC Namemethyl 2-bromo-3-[3-(2,2-difluoroethoxy)propanoylamino]propanoate
SMILESCOC(=O)C(Br)CNC(=O)CCOCC(F)F
InChIInChI=1S/C9H14BrF2NO4/c1-16-9(15)6(10)4-13-8(14)2-3-17-5-7(11)12/h6-7H,2-5H2,1H3,(H,13,14)
InChIKeyLAQIXNJWPIORPT-UHFFFAOYSA-N
XLogP0.71
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.11
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-3-methoxypropyl)-3-(2,2-difluoroethoxy)propanamide
CID 103212347
N-(2-bromopentyl)-3-(2,2-difluoroethoxy)propanamide
CID 103212738
3-(2,2-difluoroethoxy)-N-(3-ethyl-2-hydroxypentyl)propanamide
CID 103525105
N-(4-bromopentyl)-3-(2,2-difluoroethoxy)propanamide
CID 106131283
N-[2-(2-aminoethyl)pentyl]-3-(2,2-difluoroethoxy)propanamide
CID 106116164
3-(2,2-difluoroethoxy)-N-prop-2-ynylpropanamide
CID 103211866
3-(2,2-difluoroethoxy)-N-(2-sulfamoylethyl)propanamide
CID 103211673
2-[[3-(2,2-difluoroethoxy)propanoylamino]methyl]-4,4-dimethylpentanoic acid
CID 107473822
N-(4-chloro-2-ethylbutyl)-3-(2,2-difluoroethoxy)propanamide
CID 103212435
N-but-3-ynyl-3-(2,2-difluoroethoxy)propanamide
CID 103211869
N-(4-chloropentyl)-3-(2,2-difluoroethoxy)propanamide
CID 106129994
methyl 2-bromo-3-(3-methylbutanoylamino)propanoate
CID 103492559

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[3-(2,2-difluoroethoxy)propanoylamino]propanoate?
The IUPAC name of methyl 2-bromo-3-[3-(2,2-difluoroethoxy)propanoylamino]propanoate (CID 103492443) is methyl 2-bromo-3-[3-(2,2-difluoroethoxy)propanoylamino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[3-(2,2-difluoroethoxy)propanoylamino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[3-(2,2-difluoroethoxy)propanoylamino]propanoate is COC(=O)C(Br)CNC(=O)CCOCC(F)F.
What is the InChIKey of methyl 2-bromo-3-[3-(2,2-difluoroethoxy)propanoylamino]propanoate?
The InChIKey is LAQIXNJWPIORPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrF2NO4/c1-16-9(15)6(10)4-13-8(14)2-3-17-5-7(11)12/h6-7H,2-5H2,1H3,(H,13,14).
What are the key properties of methyl 2-bromo-3-[3-(2,2-difluoroethoxy)propanoylamino]propanoate?
methyl 2-bromo-3-[3-(2,2-difluoroethoxy)propanoylamino]propanoate has a molecular weight of 318.11 g/mol, XLogP of 0.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[3-(2,2-difluoroethoxy)propanoylamino]propanoate is sourced from PubChem (CID 103492443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).