propan-2-yl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate

C9H12F5NO3 — CID 544473

IUPACpropan-2-yl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
SMILESCC(C)OC(=O)CCNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H12F5NO3/c1-5(2)18-6(16)3-4-15-7(17)8(10,11)9(12,13)14/h5H,3-4H2,1-2H3,(H,15,17)
InChIKeySGFGYTNNVXZYBJ-UHFFFAOYSA-N
MW277.19 g/mol
LogP1.64
Rot. Bonds5

About propan-2-yl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate

propan-2-yl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate (PubChem CID 544473) has the molecular formula C9H12F5NO3 and a molecular weight of 277.19 g/mol. Its IUPAC name is propan-2-yl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
PubChem CID544473
Molecular FormulaC9H12F5NO3
Molecular Weight277.19 g/mol
Exact Mass277.07
IUPAC Namepropan-2-yl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
SMILESCC(C)OC(=O)CCNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H12F5NO3/c1-5(2)18-6(16)3-4-15-7(17)8(10,11)9(12,13)14/h5H,3-4H2,1-2H3,(H,15,17)
InChIKeySGFGYTNNVXZYBJ-UHFFFAOYSA-N
XLogP1.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 51.64
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

Propanoic acid, 3-amino-2-methyl, butyl ester, TFA
CID 527837
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-, hexyl ester
CID 91735319
beta-Alanine, n-pentafluoropropionyl-, propyl ester
CID 91735322
beta-Alanine, n-pentafluoropropionyl-, isobutyl ester
CID 91735323
beta-Alanine, n-pentafluoropropionyl-, butyl ester
CID 91735324
3-Amino-1-propanol, N,O-di(heptafluorobutyryl)-
CID 91736151
beta-Alanine, n-heptafluorobutyryl-, butyl ester
CID 91739977
beta-Alanine, n-heptafluorobutyryl-, pentyl ester
CID 91739978
2,2,2-Trifluoroethyl 3-{[(2,2,2-trifluoroethoxy)carbonyl]amino}propanoate
CID 129844141

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
The IUPAC name of propan-2-yl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate (CID 544473) is propan-2-yl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate.
What is the SMILES notation for propan-2-yl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
The canonical SMILES for propan-2-yl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate is CC(C)OC(=O)CCNC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of propan-2-yl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
The InChIKey is SGFGYTNNVXZYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F5NO3/c1-5(2)18-6(16)3-4-15-7(17)8(10,11)9(12,13)14/h5H,3-4H2,1-2H3,(H,15,17).
What are the key properties of propan-2-yl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
propan-2-yl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate has a molecular weight of 277.19 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate is sourced from PubChem (CID 544473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).