ethyl (2S)-2-[acetyl(fluoro)amino]-4-methylpentanoate

C10H18FNO3 — CID 15813344

IUPACethyl (2S)-2-[acetyl(fluoro)amino]-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)N(F)C(C)=O
InChIInChI=1S/C10H18FNO3/c1-5-15-10(14)9(6-7(2)3)12(11)8(4)13/h7,9H,5-6H2,1-4H3/t9-/m0/s1
InChIKeyRRCOTSXCGLMAQA-VIFPVBQESA-N
MW219.26 g/mol
LogP1.70
Rot. Bonds5

About ethyl (2S)-2-[acetyl(fluoro)amino]-4-methylpentanoate

ethyl (2S)-2-[acetyl(fluoro)amino]-4-methylpentanoate (PubChem CID 15813344) has the molecular formula C10H18FNO3 and a molecular weight of 219.26 g/mol. Its IUPAC name is ethyl (2S)-2-[acetyl(fluoro)amino]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[acetyl(fluoro)amino]-4-methylpentanoate
PubChem CID15813344
Molecular FormulaC10H18FNO3
Molecular Weight219.26 g/mol
Exact Mass219.13
IUPAC Nameethyl (2S)-2-[acetyl(fluoro)amino]-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)N(F)C(C)=O
InChIInChI=1S/C10H18FNO3/c1-5-15-10(14)9(6-7(2)3)12(11)8(4)13/h7,9H,5-6H2,1-4H3/t9-/m0/s1
InChIKeyRRCOTSXCGLMAQA-VIFPVBQESA-N
XLogP1.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl N-acetyl-L-leucinate
CID 6950952
2-(Acetyl-hydroxy-amino)-4-methyl-pentanoic acid methyl ester
CID 5288636
Ethyl 2-acetamido-4-methylpentanoate
CID 322674
(S)-Ethyl 2-acetamido-4-methylpentanoate
CID 1549286
DL-Leucine, N-acetyl-, methyl ester
CID 559809
Methyl (2R)-2-acetamido-4-methylpentanoate
CID 13220699
L-Leucine, N-(trifluoroacetyl)-, butyl ester
CID 13783315
Sarcosine, n-heptafluorobutyryl-, isohexyl ester
CID 91737550
ethyl (2S)-2-[acetyl(fluoro)amino]-3-methylbutanoate
CID 101696737
Ethyl 2-[acetyl(methyl)amino]-3-methylbutanoate
CID 15446107
Ethyl 4-methyl-2-(2-oxoazetidin-1-yl)pentanoate
CID 121005908
ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate
CID 11403921

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[acetyl(fluoro)amino]-4-methylpentanoate?
The IUPAC name of ethyl (2S)-2-[acetyl(fluoro)amino]-4-methylpentanoate (CID 15813344) is ethyl (2S)-2-[acetyl(fluoro)amino]-4-methylpentanoate.
What is the SMILES notation for ethyl (2S)-2-[acetyl(fluoro)amino]-4-methylpentanoate?
The canonical SMILES for ethyl (2S)-2-[acetyl(fluoro)amino]-4-methylpentanoate is CCOC(=O)[C@H](CC(C)C)N(F)C(C)=O.
What is the InChIKey of ethyl (2S)-2-[acetyl(fluoro)amino]-4-methylpentanoate?
The InChIKey is RRCOTSXCGLMAQA-VIFPVBQESA-N. The full InChI is InChI=1S/C10H18FNO3/c1-5-15-10(14)9(6-7(2)3)12(11)8(4)13/h7,9H,5-6H2,1-4H3/t9-/m0/s1.
What are the key properties of ethyl (2S)-2-[acetyl(fluoro)amino]-4-methylpentanoate?
ethyl (2S)-2-[acetyl(fluoro)amino]-4-methylpentanoate has a molecular weight of 219.26 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[acetyl(fluoro)amino]-4-methylpentanoate is sourced from PubChem (CID 15813344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).