ethyl 2-(2,2,3,3,3-pentafluoropropylcarbamoyl)butanoate

C10H14F5NO3 — CID 87260176

IUPACethyl 2-(2,2,3,3,3-pentafluoropropylcarbamoyl)butanoate
SMILESCCOC(=O)C(CC)C(=O)NCC(F)(F)C(F)(F)F
InChIInChI=1S/C10H14F5NO3/c1-3-6(8(18)19-4-2)7(17)16-5-9(11,12)10(13,14)15/h6H,3-5H2,1-2H3,(H,16,17)
InChIKeyNXEQJTRTGICDDP-UHFFFAOYSA-N
MW291.22 g/mol
LogP1.89
Rot. Bonds6

About ethyl 2-(2,2,3,3,3-pentafluoropropylcarbamoyl)butanoate

ethyl 2-(2,2,3,3,3-pentafluoropropylcarbamoyl)butanoate (PubChem CID 87260176) has the molecular formula C10H14F5NO3 and a molecular weight of 291.22 g/mol. Its IUPAC name is ethyl 2-(2,2,3,3,3-pentafluoropropylcarbamoyl)butanoate.

Molecular Properties

Compound Nameethyl 2-(2,2,3,3,3-pentafluoropropylcarbamoyl)butanoate
PubChem CID87260176
Molecular FormulaC10H14F5NO3
Molecular Weight291.22 g/mol
Exact Mass291.09
IUPAC Nameethyl 2-(2,2,3,3,3-pentafluoropropylcarbamoyl)butanoate
SMILESCCOC(=O)C(CC)C(=O)NCC(F)(F)C(F)(F)F
InChIInChI=1S/C10H14F5NO3/c1-3-6(8(18)19-4-2)7(17)16-5-9(11,12)10(13,14)15/h6H,3-5H2,1-2H3,(H,16,17)
InChIKeyNXEQJTRTGICDDP-UHFFFAOYSA-N
XLogP1.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze ethyl 2-(2,2,3,3,3-pentafluoropropylcarbamoyl)butanoate 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

N-butyl-2-oxooxolane-3-carboxamide
CID 56935690
Propanoic acid, 3-amino-2-methyl, butyl ester, TFA
CID 527837
beta-Alanine, n-pentafluoropropionyl-, isobutyl ester
CID 91735323
beta-Alanine, n-pentafluoropropionyl-, butyl ester
CID 91735324
beta-Alanine, n-pentafluoropropionyl-, isohexyl ester
CID 91735337
beta-Alanine, n-heptafluorobutyryl-, butyl ester
CID 91739977
beta-Alanine, n-heptafluorobutyryl-, pentyl ester
CID 91739978
[3-(Butylamino)-2,2-dimethyl-3-oxopropyl] 2,2,2-trifluoroacetate
CID 102222871
But-2-yl N-trifluoroacetyl-2-ethyl-3-aminopropanoate
CID 558027
N-(Heptafluorobutyryl)-beta-alanine, propyl ester
CID 622693
2-methyl-N-(3,3,4,4,4-pentafluoro-butyl)-malonamic acid ethyl ester
CID 86596825
2-Methyl-N-(2,2,3,3,3-pentafluoro-propyl)-malonamic acid ethyl ester
CID 86605283

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2,3,3,3-pentafluoropropylcarbamoyl)butanoate?
The IUPAC name of ethyl 2-(2,2,3,3,3-pentafluoropropylcarbamoyl)butanoate (CID 87260176) is ethyl 2-(2,2,3,3,3-pentafluoropropylcarbamoyl)butanoate.
What is the SMILES notation for ethyl 2-(2,2,3,3,3-pentafluoropropylcarbamoyl)butanoate?
The canonical SMILES for ethyl 2-(2,2,3,3,3-pentafluoropropylcarbamoyl)butanoate is CCOC(=O)C(CC)C(=O)NCC(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 2-(2,2,3,3,3-pentafluoropropylcarbamoyl)butanoate?
The InChIKey is NXEQJTRTGICDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F5NO3/c1-3-6(8(18)19-4-2)7(17)16-5-9(11,12)10(13,14)15/h6H,3-5H2,1-2H3,(H,16,17).
What are the key properties of ethyl 2-(2,2,3,3,3-pentafluoropropylcarbamoyl)butanoate?
ethyl 2-(2,2,3,3,3-pentafluoropropylcarbamoyl)butanoate has a molecular weight of 291.22 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2,3,3,3-pentafluoropropylcarbamoyl)butanoate is sourced from PubChem (CID 87260176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).