4-methylpentyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate

C12H18F5NO3 — CID 91735337

IUPAC4-methylpentyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
SMILESCC(C)CCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H18F5NO3/c1-8(2)4-3-7-21-9(19)5-6-18-10(20)11(13,14)12(15,16)17/h8H,3-7H2,1-2H3,(H,18,20)
InChIKeyQGWMGCPJHYKYJS-UHFFFAOYSA-N
MW319.27 g/mol
LogP2.67
Rot. Bonds8

About 4-methylpentyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate

4-methylpentyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate (PubChem CID 91735337) has the molecular formula C12H18F5NO3 and a molecular weight of 319.27 g/mol. Its IUPAC name is 4-methylpentyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate.

Molecular Properties

Compound Name4-methylpentyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
PubChem CID91735337
Molecular FormulaC12H18F5NO3
Molecular Weight319.27 g/mol
Exact Mass319.12
IUPAC Name4-methylpentyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
SMILESCC(C)CCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H18F5NO3/c1-8(2)4-3-7-21-9(19)5-6-18-10(20)11(13,14)12(15,16)17/h8H,3-7H2,1-2H3,(H,18,20)
InChIKeyQGWMGCPJHYKYJS-UHFFFAOYSA-N
XLogP2.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Propanoic acid, 3-amino-2-methyl, butyl ester, TFA
CID 527837
beta-Alanine, n-pentafluoropropionyl-, ethyl ester
CID 91730315
beta-Alanine, n-pentafluoropropionyl-, hexyl ester
CID 91735319
beta-Alanine, n-pentafluoropropionyl-, heptyl ester
CID 91735320
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-pentafluoropropionyl-, nonyl ester
CID 91735325
beta-Alanine, n-heptafluorobutyryl-, hexyl ester
CID 91739902
beta-Alanine, n-heptafluorobutyryl-, pentyl ester
CID 91739978
Pentanoic acid, 3-(acetylamino)-4-methyl-, ethyl ester
CID 9877672
ethyl (3S)-3-acetamido-4-methylpentanoate
CID 11356125

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
The IUPAC name of 4-methylpentyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate (CID 91735337) is 4-methylpentyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate.
What is the SMILES notation for 4-methylpentyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
The canonical SMILES for 4-methylpentyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate is CC(C)CCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-methylpentyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
The InChIKey is QGWMGCPJHYKYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F5NO3/c1-8(2)4-3-7-21-9(19)5-6-18-10(20)11(13,14)12(15,16)17/h8H,3-7H2,1-2H3,(H,18,20).
What are the key properties of 4-methylpentyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
4-methylpentyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate has a molecular weight of 319.27 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate is sourced from PubChem (CID 91735337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).