ethyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate

C11H16F5NO3 — CID 12647419

IUPACethyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate
SMILESCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)CC
InChIInChI=1S/C11H16F5NO3/c1-4-6(3)7(8(18)20-5-2)17-9(19)10(12,13)11(14,15)16/h6-7H,4-5H2,1-3H3,(H,17,19)
InChIKeyLDXFANWPWFYUNP-UHFFFAOYSA-N
MW305.24 g/mol
LogP2.28
Rot. Bonds6

About ethyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate

ethyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate (PubChem CID 12647419) has the molecular formula C11H16F5NO3 and a molecular weight of 305.24 g/mol. Its IUPAC name is ethyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate
PubChem CID12647419
Molecular FormulaC11H16F5NO3
Molecular Weight305.24 g/mol
Exact Mass305.11
IUPAC Nameethyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate
SMILESCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)CC
InChIInChI=1S/C11H16F5NO3/c1-4-6(3)7(8(18)20-5-2)17-9(19)10(12,13)11(14,15)16/h6-7H,4-5H2,1-3H3,(H,17,19)
InChIKeyLDXFANWPWFYUNP-UHFFFAOYSA-N
XLogP2.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 52.28
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

Methyl N-acetyl-L-leucinate
CID 6950952
L-Lysine, N2,N6-bis(trifluoroacetyl)-, butyl ester
CID 13783339
Methyl N-(trifluoroacetyl)-L-leucinate
CID 14389998
Ethyl 2-acetamido-4-methylpentanoate
CID 322674
l-Isoleucine, N-trifluoroacetyl-
CID 328217
Ctk4C4913
CID 10656890
ethyl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 14949280
(2,2,2-trifluoroacetyl)-L-isoleucine
CID 61137932
N-trifluoroacetyl-l-isoleucine lauryl ester
CID 129631703
(S)-Ethyl 2-acetamido-4-methylpentanoate
CID 1549286
DL-Leucine, N-acetyl-, methyl ester
CID 559809
AC-Ile-ome
CID 7021425

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate?
The IUPAC name of ethyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate (CID 12647419) is ethyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate.
What is the SMILES notation for ethyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate?
The canonical SMILES for ethyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate is CCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)CC.
What is the InChIKey of ethyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate?
The InChIKey is LDXFANWPWFYUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F5NO3/c1-4-6(3)7(8(18)20-5-2)17-9(19)10(12,13)11(14,15)16/h6-7H,4-5H2,1-3H3,(H,17,19).
What are the key properties of ethyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate?
ethyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate has a molecular weight of 305.24 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate is sourced from PubChem (CID 12647419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).