ethyl (2S)-2-fluoro-2-methyl-3-oxo-3-(propylamino)propanoate

C9H16FNO3 — CID 88931401

IUPACethyl (2S)-2-fluoro-2-methyl-3-oxo-3-(propylamino)propanoate
SMILESCCCNC(=O)[C@](C)(F)C(=O)OCC
InChIInChI=1S/C9H16FNO3/c1-4-6-11-7(12)9(3,10)8(13)14-5-2/h4-6H2,1-3H3,(H,11,12)/t9-/m0/s1
InChIKeyUYETVOHNJXAZOE-VIFPVBQESA-N
MW205.23 g/mol
LogP0.80
Rot. Bonds5

About ethyl (2S)-2-fluoro-2-methyl-3-oxo-3-(propylamino)propanoate

ethyl (2S)-2-fluoro-2-methyl-3-oxo-3-(propylamino)propanoate (PubChem CID 88931401) has the molecular formula C9H16FNO3 and a molecular weight of 205.23 g/mol. Its IUPAC name is ethyl (2S)-2-fluoro-2-methyl-3-oxo-3-(propylamino)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-fluoro-2-methyl-3-oxo-3-(propylamino)propanoate
PubChem CID88931401
Molecular FormulaC9H16FNO3
Molecular Weight205.23 g/mol
Exact Mass205.11
IUPAC Nameethyl (2S)-2-fluoro-2-methyl-3-oxo-3-(propylamino)propanoate
SMILESCCCNC(=O)[C@](C)(F)C(=O)OCC
InChIInChI=1S/C9H16FNO3/c1-4-6-11-7(12)9(3,10)8(13)14-5-2/h4-6H2,1-3H3,(H,11,12)/t9-/m0/s1
InChIKeyUYETVOHNJXAZOE-VIFPVBQESA-N
XLogP0.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-fluoro-2-methyl-3-oxo-3-(propylamino)propanoate?
The IUPAC name of ethyl (2S)-2-fluoro-2-methyl-3-oxo-3-(propylamino)propanoate (CID 88931401) is ethyl (2S)-2-fluoro-2-methyl-3-oxo-3-(propylamino)propanoate.
What is the SMILES notation for ethyl (2S)-2-fluoro-2-methyl-3-oxo-3-(propylamino)propanoate?
The canonical SMILES for ethyl (2S)-2-fluoro-2-methyl-3-oxo-3-(propylamino)propanoate is CCCNC(=O)[C@](C)(F)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-fluoro-2-methyl-3-oxo-3-(propylamino)propanoate?
The InChIKey is UYETVOHNJXAZOE-VIFPVBQESA-N. The full InChI is InChI=1S/C9H16FNO3/c1-4-6-11-7(12)9(3,10)8(13)14-5-2/h4-6H2,1-3H3,(H,11,12)/t9-/m0/s1.
What are the key properties of ethyl (2S)-2-fluoro-2-methyl-3-oxo-3-(propylamino)propanoate?
ethyl (2S)-2-fluoro-2-methyl-3-oxo-3-(propylamino)propanoate has a molecular weight of 205.23 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-fluoro-2-methyl-3-oxo-3-(propylamino)propanoate is sourced from PubChem (CID 88931401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).