methyl (2S)-3-[fluoromethyl(methyl)amino]-2-methyl-3-oxopropanoate

C7H12FNO3 — CID 126669201

IUPACmethyl (2S)-3-[fluoromethyl(methyl)amino]-2-methyl-3-oxopropanoate
SMILESCOC(=O)[C@@H](C)C(=O)N(C)CF
InChIInChI=1S/C7H12FNO3/c1-5(7(11)12-3)6(10)9(2)4-8/h5H,4H2,1-3H3/t5-/m0/s1
InChIKeyRGFIEPDDPQRANP-YFKPBYRVSA-N
MW177.17 g/mol
LogP0.18
Rot. Bonds3

About methyl (2S)-3-[fluoromethyl(methyl)amino]-2-methyl-3-oxopropanoate

methyl (2S)-3-[fluoromethyl(methyl)amino]-2-methyl-3-oxopropanoate (PubChem CID 126669201) has the molecular formula C7H12FNO3 and a molecular weight of 177.17 g/mol. Its IUPAC name is methyl (2S)-3-[fluoromethyl(methyl)amino]-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[fluoromethyl(methyl)amino]-2-methyl-3-oxopropanoate
PubChem CID126669201
Molecular FormulaC7H12FNO3
Molecular Weight177.17 g/mol
Exact Mass177.08
IUPAC Namemethyl (2S)-3-[fluoromethyl(methyl)amino]-2-methyl-3-oxopropanoate
SMILESCOC(=O)[C@@H](C)C(=O)N(C)CF
InChIInChI=1S/C7H12FNO3/c1-5(7(11)12-3)6(10)9(2)4-8/h5H,4H2,1-3H3/t5-/m0/s1
InChIKeyRGFIEPDDPQRANP-YFKPBYRVSA-N
XLogP0.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.17
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[fluoromethyl(methyl)amino]-2-methyl-3-oxopropanoate?
The IUPAC name of methyl (2S)-3-[fluoromethyl(methyl)amino]-2-methyl-3-oxopropanoate (CID 126669201) is methyl (2S)-3-[fluoromethyl(methyl)amino]-2-methyl-3-oxopropanoate.
What is the SMILES notation for methyl (2S)-3-[fluoromethyl(methyl)amino]-2-methyl-3-oxopropanoate?
The canonical SMILES for methyl (2S)-3-[fluoromethyl(methyl)amino]-2-methyl-3-oxopropanoate is COC(=O)[C@@H](C)C(=O)N(C)CF.
What is the InChIKey of methyl (2S)-3-[fluoromethyl(methyl)amino]-2-methyl-3-oxopropanoate?
The InChIKey is RGFIEPDDPQRANP-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H12FNO3/c1-5(7(11)12-3)6(10)9(2)4-8/h5H,4H2,1-3H3/t5-/m0/s1.
What are the key properties of methyl (2S)-3-[fluoromethyl(methyl)amino]-2-methyl-3-oxopropanoate?
methyl (2S)-3-[fluoromethyl(methyl)amino]-2-methyl-3-oxopropanoate has a molecular weight of 177.17 g/mol, XLogP of 0.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[fluoromethyl(methyl)amino]-2-methyl-3-oxopropanoate is sourced from PubChem (CID 126669201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).