ethyl 3-[(2-ethoxy-2-oxoethyl)amino]-4,4,5,5,6,6,7,7,7-nonafluoroheptanoate

C13H16F9NO4 — CID 14983321

IUPACethyl 3-[(2-ethoxy-2-oxoethyl)amino]-4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
SMILESCCOC(=O)CNC(CC(=O)OCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H16F9NO4/c1-3-26-8(24)5-7(23-6-9(25)27-4-2)10(14,15)11(16,17)12(18,19)13(20,21)22/h7,23H,3-6H2,1-2H3
InChIKeyXMLQJCWVPGBECK-UHFFFAOYSA-N
MW421.26 g/mol
LogP2.93
Rot. Bonds10

About ethyl 3-[(2-ethoxy-2-oxoethyl)amino]-4,4,5,5,6,6,7,7,7-nonafluoroheptanoate

ethyl 3-[(2-ethoxy-2-oxoethyl)amino]-4,4,5,5,6,6,7,7,7-nonafluoroheptanoate (PubChem CID 14983321) has the molecular formula C13H16F9NO4 and a molecular weight of 421.26 g/mol. Its IUPAC name is ethyl 3-[(2-ethoxy-2-oxoethyl)amino]-4,4,5,5,6,6,7,7,7-nonafluoroheptanoate.

Molecular Properties

Compound Nameethyl 3-[(2-ethoxy-2-oxoethyl)amino]-4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
PubChem CID14983321
Molecular FormulaC13H16F9NO4
Molecular Weight421.26 g/mol
Exact Mass421.09
IUPAC Nameethyl 3-[(2-ethoxy-2-oxoethyl)amino]-4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
SMILESCCOC(=O)CNC(CC(=O)OCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H16F9NO4/c1-3-26-8(24)5-7(23-6-9(25)27-4-2)10(14,15)11(16,17)12(18,19)13(20,21)22/h7,23H,3-6H2,1-2H3
InChIKeyXMLQJCWVPGBECK-UHFFFAOYSA-N
XLogP2.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.26
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

L-Lysine, N2,N6-bis(trifluoroacetyl)-, butyl ester
CID 13783339
Ethyl 3-(butylamino)-4,4,5,5,6,6,6-heptafluorohexanoate
CID 121003731
ethyl N2,N6-bis(trifluoroacetyl)lysinate
CID 14251842
ethyl (2S,6R)-6-(trifluoromethyl)piperidine-2-carboxylate
CID 135039254
ethyl (2S,6R)-4-oxo-6-(trifluoromethyl)piperidine-2-carboxylate
CID 135039281
Ethyl 2-acetamido-9,9,9-trifluoro-8-oxononanoate
CID 138976928
Ethyl 2-(methylamino)heptanoate
CID 60787055
Dibutyl 2,6-piperidinedicarboxylate
CID 3238571
Norleu, butyl ester, HFB
CID 91747293
Butyl 2-[(trifluoroacetyl)amino]octanoate
CID 534703
ethyl N6-(3-ethoxy-3-oxopropyl)-N2,N6-bis(trifluoroacetyl)lysinate
CID 91692476
l-Alanine, n-pentadecafluorooctanoyl-, hexyl ester
CID 91745348

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-ethoxy-2-oxoethyl)amino]-4,4,5,5,6,6,7,7,7-nonafluoroheptanoate?
The IUPAC name of ethyl 3-[(2-ethoxy-2-oxoethyl)amino]-4,4,5,5,6,6,7,7,7-nonafluoroheptanoate (CID 14983321) is ethyl 3-[(2-ethoxy-2-oxoethyl)amino]-4,4,5,5,6,6,7,7,7-nonafluoroheptanoate.
What is the SMILES notation for ethyl 3-[(2-ethoxy-2-oxoethyl)amino]-4,4,5,5,6,6,7,7,7-nonafluoroheptanoate?
The canonical SMILES for ethyl 3-[(2-ethoxy-2-oxoethyl)amino]-4,4,5,5,6,6,7,7,7-nonafluoroheptanoate is CCOC(=O)CNC(CC(=O)OCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 3-[(2-ethoxy-2-oxoethyl)amino]-4,4,5,5,6,6,7,7,7-nonafluoroheptanoate?
The InChIKey is XMLQJCWVPGBECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F9NO4/c1-3-26-8(24)5-7(23-6-9(25)27-4-2)10(14,15)11(16,17)12(18,19)13(20,21)22/h7,23H,3-6H2,1-2H3.
What are the key properties of ethyl 3-[(2-ethoxy-2-oxoethyl)amino]-4,4,5,5,6,6,7,7,7-nonafluoroheptanoate?
ethyl 3-[(2-ethoxy-2-oxoethyl)amino]-4,4,5,5,6,6,7,7,7-nonafluoroheptanoate has a molecular weight of 421.26 g/mol, XLogP of 2.93, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-ethoxy-2-oxoethyl)amino]-4,4,5,5,6,6,7,7,7-nonafluoroheptanoate is sourced from PubChem (CID 14983321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).