1-O-ethyl 5-O-methyl (4S)-4-acetamido-2-acetyl-2-fluoropentanedioate

C12H18FNO6 — CID 50900779

IUPAC1-O-ethyl 5-O-methyl (4S)-4-acetamido-2-acetyl-2-fluoropentanedioate
SMILESCCOC(=O)C(F)(C[C@H](NC(C)=O)C(=O)OC)C(C)=O
InChIInChI=1S/C12H18FNO6/c1-5-20-11(18)12(13,7(2)15)6-9(10(17)19-4)14-8(3)16/h9H,5-6H2,1-4H3,(H,14,16)/t9-,12?/m0/s1
InChIKeyIWDUQUAEEVYGRN-QHGLUPRGSA-N
MW291.28 g/mol
LogP-0.09
Rot. Bonds7

About 1-O-ethyl 5-O-methyl (4S)-4-acetamido-2-acetyl-2-fluoropentanedioate

1-O-ethyl 5-O-methyl (4S)-4-acetamido-2-acetyl-2-fluoropentanedioate (PubChem CID 50900779) has the molecular formula C12H18FNO6 and a molecular weight of 291.28 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl (4S)-4-acetamido-2-acetyl-2-fluoropentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl (4S)-4-acetamido-2-acetyl-2-fluoropentanedioate
PubChem CID50900779
Molecular FormulaC12H18FNO6
Molecular Weight291.28 g/mol
Exact Mass291.11
IUPAC Name1-O-ethyl 5-O-methyl (4S)-4-acetamido-2-acetyl-2-fluoropentanedioate
SMILESCCOC(=O)C(F)(C[C@H](NC(C)=O)C(=O)OC)C(C)=O
InChIInChI=1S/C12H18FNO6/c1-5-20-11(18)12(13,7(2)15)6-9(10(17)19-4)14-8(3)16/h9H,5-6H2,1-4H3,(H,14,16)/t9-,12?/m0/s1
InChIKeyIWDUQUAEEVYGRN-QHGLUPRGSA-N
XLogP-0.09
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-acetamidobutanoate
CID 11084154
1-O-ethyl 5-O-methyl 2,2-difluoro-4-iodopentanedioate
CID 153324086
dimethyl (2R,5R)-2,5-diacetamidohexanedioate
CID 88873826
dimethyl 2,5-diacetamidohexanedioate
CID 88873788
5-O-ethyl 1-O-methyl 2-acetamidopentanedioate
CID 11345256
methyl 2-acetamido-3-(ethoxyamino)propanoate
CID 103254521
ethyl 2-acetyl-2-fluoropent-4-enoate
CID 15372207
ethyl 2-acetamido-3-hydroxypropanoate
CID 14420231
methyl (2R)-2-acetamido-3-methylsulfanylpropanoate
CID 13059384
methyl 2-acetamido-3-acetyloxypropanoate
CID 538243
methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 54565842
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl (4S)-4-acetamido-2-acetyl-2-fluoropentanedioate?
The IUPAC name of 1-O-ethyl 5-O-methyl (4S)-4-acetamido-2-acetyl-2-fluoropentanedioate (CID 50900779) is 1-O-ethyl 5-O-methyl (4S)-4-acetamido-2-acetyl-2-fluoropentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl (4S)-4-acetamido-2-acetyl-2-fluoropentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-methyl (4S)-4-acetamido-2-acetyl-2-fluoropentanedioate is CCOC(=O)C(F)(C[C@H](NC(C)=O)C(=O)OC)C(C)=O.
What is the InChIKey of 1-O-ethyl 5-O-methyl (4S)-4-acetamido-2-acetyl-2-fluoropentanedioate?
The InChIKey is IWDUQUAEEVYGRN-QHGLUPRGSA-N. The full InChI is InChI=1S/C12H18FNO6/c1-5-20-11(18)12(13,7(2)15)6-9(10(17)19-4)14-8(3)16/h9H,5-6H2,1-4H3,(H,14,16)/t9-,12?/m0/s1.
What are the key properties of 1-O-ethyl 5-O-methyl (4S)-4-acetamido-2-acetyl-2-fluoropentanedioate?
1-O-ethyl 5-O-methyl (4S)-4-acetamido-2-acetyl-2-fluoropentanedioate has a molecular weight of 291.28 g/mol, XLogP of -0.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-methyl (4S)-4-acetamido-2-acetyl-2-fluoropentanedioate is sourced from PubChem (CID 50900779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).