3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid

C7H8F5NO3 — CID 21072536

IUPAC3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid
SMILESO=C(O)CC(=O)NCCC(F)(F)C(F)(F)F
InChIInChI=1S/C7H8F5NO3/c8-6(9,7(10,11)12)1-2-13-4(14)3-5(15)16/h1-3H2,(H,13,14)(H,15,16)
InChIKeySLPCILILCDTUKI-UHFFFAOYSA-N
MW249.13 g/mol
LogP1.16
Rot. Bonds5

About 3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid

3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid (PubChem CID 21072536) has the molecular formula C7H8F5NO3 and a molecular weight of 249.13 g/mol. Its IUPAC name is 3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid.

Molecular Properties

Compound Name3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid
PubChem CID21072536
Molecular FormulaC7H8F5NO3
Molecular Weight249.13 g/mol
Exact Mass249.04
IUPAC Name3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid
SMILESO=C(O)CC(=O)NCCC(F)(F)C(F)(F)F
InChIInChI=1S/C7H8F5NO3/c8-6(9,7(10,11)12)1-2-13-4(14)3-5(15)16/h1-3H2,(H,13,14)(H,15,16)
InChIKeySLPCILILCDTUKI-UHFFFAOYSA-N
XLogP1.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.13
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(Trifluoroacetamido)propanoic acid
CID 276735
2-(Ethylcarbamoyl)acetic acid
CID 13151023
2-[(2,2,2-Trifluoroethyl)carbamoyl]acetic acid
CID 62230915
Propanoic acid, 2,2-dimethyl-3-oxo-3-[(2,2,3,3,3-pentafluoropropyl)amino]-
CID 21072482
2,2-dimethyl-N-(3,3,4,4,4-pentafluoro-butyl)-malonamic acid
CID 21072483
2-fluoro-2-methyl-N-(2,2,3,3,3-pentafluoro-propyl)-malonamic acid
CID 21072487
2-Methyl-N-(2,2,3,3,3-pentafluoro-propyl)-malonamic acid
CID 21072494
2-Methyl-N-(2,2,2-trifluoro-ethyl)-malonamic acid
CID 21072496
2-methyl-N-(3,3,4,4,4-pentafluoro-butyl)-malonamic acid
CID 21072497
(2RS)-2-fluoro-2-methyl-N-(3,3,4,4,4-pentafluoro-butyl)-malonamic acid
CID 21072510
Propanoic acid, 3-oxo-3-[(2,2,3,3,3-pentafluoropropyl)amino]-
CID 21072520
3-[2-[(2-Carboxy-2,2-difluoroacetyl)amino]ethylamino]-2,2-difluoro-3-oxopropanoic acid
CID 58616386

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid?
The IUPAC name of 3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid (CID 21072536) is 3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid.
What is the SMILES notation for 3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid?
The canonical SMILES for 3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid is O=C(O)CC(=O)NCCC(F)(F)C(F)(F)F.
What is the InChIKey of 3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid?
The InChIKey is SLPCILILCDTUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F5NO3/c8-6(9,7(10,11)12)1-2-13-4(14)3-5(15)16/h1-3H2,(H,13,14)(H,15,16).
What are the key properties of 3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid?
3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid has a molecular weight of 249.13 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid is sourced from PubChem (CID 21072536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).