ethyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]propanoate

C8H15F2NO3 — CID 106175942

IUPACethyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]propanoate
SMILESCCOC(=O)CCNCC(F)(F)CO
InChIInChI=1S/C8H15F2NO3/c1-2-14-7(13)3-4-11-5-8(9,10)6-12/h11-12H,2-6H2,1H3
InChIKeyNJEGAONAYCACAN-UHFFFAOYSA-N
MW211.21 g/mol
LogP0.16
Rot. Bonds7

About ethyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]propanoate

ethyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]propanoate (PubChem CID 106175942) has the molecular formula C8H15F2NO3 and a molecular weight of 211.21 g/mol. Its IUPAC name is ethyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]propanoate
PubChem CID106175942
Molecular FormulaC8H15F2NO3
Molecular Weight211.21 g/mol
Exact Mass211.10
IUPAC Nameethyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]propanoate
SMILESCCOC(=O)CCNCC(F)(F)CO
InChIInChI=1S/C8H15F2NO3/c1-2-14-7(13)3-4-11-5-8(9,10)6-12/h11-12H,2-6H2,1H3
InChIKeyNJEGAONAYCACAN-UHFFFAOYSA-N
XLogP0.16
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.21
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,2-difluoro-3-hydroxypropyl)amino]propanamide
CID 106176150
ethyl 3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]propanoate
CID 106276054
ethyl 3-[2-(tert-butylamino)ethylamino]propanoate
CID 107445555
butyl 2-[(2,2-difluoro-3-hydroxypropyl)amino]acetate
CID 106175952
ethyl 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]butanoate
CID 81418963
ethyl 3-(2-ethoxyethylamino)propanoate
CID 43591020
ethyl 3-(octylamino)propanoate
CID 46318537
5-[(2,2-difluoro-3-hydroxypropyl)amino]pentanoic acid
CID 106178221
ethyl 3-(2-hydroxypropylamino)propanoate
CID 43389838
ethyl 3-(methylamino)propanoate;methane
CID 159702101
ethyl 3-[[1-(hydroxymethyl)cyclopropyl]methylamino]propanoate
CID 115454884
ethyl 2-amino-3-[(2,2-difluoro-3-hydroxypropyl)amino]-3-oxopropanoate
CID 106176979

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]propanoate?
The IUPAC name of ethyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]propanoate (CID 106175942) is ethyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]propanoate?
The canonical SMILES for ethyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]propanoate is CCOC(=O)CCNCC(F)(F)CO.
What is the InChIKey of ethyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]propanoate?
The InChIKey is NJEGAONAYCACAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F2NO3/c1-2-14-7(13)3-4-11-5-8(9,10)6-12/h11-12H,2-6H2,1H3.
What are the key properties of ethyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]propanoate?
ethyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]propanoate has a molecular weight of 211.21 g/mol, XLogP of 0.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]propanoate is sourced from PubChem (CID 106175942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).