methyl 3-(2,2,3,3-tetrafluoropropanoylamino)propanoate

C7H9F4NO3 — CID 103732490

IUPACmethyl 3-(2,2,3,3-tetrafluoropropanoylamino)propanoate
SMILESCOC(=O)CCNC(=O)C(F)(F)C(F)F
InChIInChI=1S/C7H9F4NO3/c1-15-4(13)2-3-12-6(14)7(10,11)5(8)9/h5H,2-3H2,1H3,(H,12,14)
InChIKeyUVJIMRPIUYOGRC-UHFFFAOYSA-N
MW231.14 g/mol
LogP0.57
Rot. Bonds5

About methyl 3-(2,2,3,3-tetrafluoropropanoylamino)propanoate

methyl 3-(2,2,3,3-tetrafluoropropanoylamino)propanoate (PubChem CID 103732490) has the molecular formula C7H9F4NO3 and a molecular weight of 231.14 g/mol. Its IUPAC name is methyl 3-(2,2,3,3-tetrafluoropropanoylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(2,2,3,3-tetrafluoropropanoylamino)propanoate
PubChem CID103732490
Molecular FormulaC7H9F4NO3
Molecular Weight231.14 g/mol
Exact Mass231.05
IUPAC Namemethyl 3-(2,2,3,3-tetrafluoropropanoylamino)propanoate
SMILESCOC(=O)CCNC(=O)C(F)(F)C(F)F
InChIInChI=1S/C7H9F4NO3/c1-15-4(13)2-3-12-6(14)7(10,11)5(8)9/h5H,2-3H2,1H3,(H,12,14)
InChIKeyUVJIMRPIUYOGRC-UHFFFAOYSA-N
XLogP0.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.14
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Amino-1-propanol, N,O-di(trifluoroacetyl)-
CID 580997
3-Amino-1-propanol, N,O-di(pentafluoropropionyl)-
CID 91726860
beta-Alanine, n-pentafluoropropionyl-, ethyl ester
CID 91730315
beta-Alanine, n-pentafluoropropionyl-, propyl ester
CID 91735322
beta-Alanine, n-pentafluoropropionyl-, isobutyl ester
CID 91735323
beta-Alanine, n-pentafluoropropionyl-, butyl ester
CID 91735324
beta-Alanine, n-heptafluorobutyryl-, butyl ester
CID 91739977
Methyl 3-[(2,2,2-trifluoroethyl)amino]propanoate hydrochloride
CID 75481303
beta-Alanine, trifluoroacetyl-isopropyl ester
CID 6430283
Butyl N-(trifluoroacetyl)-beta-alaninate
CID 520708
Putreanine, ethyl ester, bis(pentafluropropionyl)
CID 543740
beta-Alanine, N-(trifluoroacetyl)-, 1-methylpropyl ester
CID 544422

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,2,3,3-tetrafluoropropanoylamino)propanoate?
The IUPAC name of methyl 3-(2,2,3,3-tetrafluoropropanoylamino)propanoate (CID 103732490) is methyl 3-(2,2,3,3-tetrafluoropropanoylamino)propanoate.
What is the SMILES notation for methyl 3-(2,2,3,3-tetrafluoropropanoylamino)propanoate?
The canonical SMILES for methyl 3-(2,2,3,3-tetrafluoropropanoylamino)propanoate is COC(=O)CCNC(=O)C(F)(F)C(F)F.
What is the InChIKey of methyl 3-(2,2,3,3-tetrafluoropropanoylamino)propanoate?
The InChIKey is UVJIMRPIUYOGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F4NO3/c1-15-4(13)2-3-12-6(14)7(10,11)5(8)9/h5H,2-3H2,1H3,(H,12,14).
What are the key properties of methyl 3-(2,2,3,3-tetrafluoropropanoylamino)propanoate?
methyl 3-(2,2,3,3-tetrafluoropropanoylamino)propanoate has a molecular weight of 231.14 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,2,3,3-tetrafluoropropanoylamino)propanoate is sourced from PubChem (CID 103732490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).