methyl (2S)-3-(benzylamino)-2-fluoro-3-oxopropanoate

C11H12FNO3 — CID 139189442

IUPACmethyl (2S)-3-(benzylamino)-2-fluoro-3-oxopropanoate
SMILESCOC(=O)[C@@H](F)C(=O)NCc1ccccc1
InChIInChI=1S/C11H12FNO3/c1-16-11(15)9(12)10(14)13-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,13,14)/t9-/m0/s1
InChIKeyFCIQZGXUTQKSIE-VIFPVBQESA-N
MW225.22 g/mol
LogP0.81
Rot. Bonds4

About methyl (2S)-3-(benzylamino)-2-fluoro-3-oxopropanoate

methyl (2S)-3-(benzylamino)-2-fluoro-3-oxopropanoate (PubChem CID 139189442) has the molecular formula C11H12FNO3 and a molecular weight of 225.22 g/mol. Its IUPAC name is methyl (2S)-3-(benzylamino)-2-fluoro-3-oxopropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(benzylamino)-2-fluoro-3-oxopropanoate
PubChem CID139189442
Molecular FormulaC11H12FNO3
Molecular Weight225.22 g/mol
Exact Mass225.08
IUPAC Namemethyl (2S)-3-(benzylamino)-2-fluoro-3-oxopropanoate
SMILESCOC(=O)[C@@H](F)C(=O)NCc1ccccc1
InChIInChI=1S/C11H12FNO3/c1-16-11(15)9(12)10(14)13-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,13,14)/t9-/m0/s1
InChIKeyFCIQZGXUTQKSIE-VIFPVBQESA-N
XLogP0.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 50.81
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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Related Compounds

N-Benzylacetamide
CID 11500
N-(Phenylmethyl)-beta-alanine ethyl ester
CID 90196
Acetoacetobenzylamide
CID 70159
Propanamide, 2-methyl-N-(phenylmethyl)-
CID 94895
N-Benzyl-butyramide
CID 221807
N-Benzyl-beta-alanine
CID 225173
Methyl 3-(N-benzylamino)propionate
CID 423871
ethyl N-(4-fluorobenzyl)-beta-alaninate
CID 16193427
N-(4-fluorobenzyl)pentanamide
CID 1741622
N-Benzylpropanamide
CID 154917
3-acetamido-N-[(4-fluorophenyl)methyl]propanamide
CID 2105511
ethyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 145963872

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(benzylamino)-2-fluoro-3-oxopropanoate?
The IUPAC name of methyl (2S)-3-(benzylamino)-2-fluoro-3-oxopropanoate (CID 139189442) is methyl (2S)-3-(benzylamino)-2-fluoro-3-oxopropanoate.
What is the SMILES notation for methyl (2S)-3-(benzylamino)-2-fluoro-3-oxopropanoate?
The canonical SMILES for methyl (2S)-3-(benzylamino)-2-fluoro-3-oxopropanoate is COC(=O)[C@@H](F)C(=O)NCc1ccccc1.
What is the InChIKey of methyl (2S)-3-(benzylamino)-2-fluoro-3-oxopropanoate?
The InChIKey is FCIQZGXUTQKSIE-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12FNO3/c1-16-11(15)9(12)10(14)13-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,13,14)/t9-/m0/s1.
What are the key properties of methyl (2S)-3-(benzylamino)-2-fluoro-3-oxopropanoate?
methyl (2S)-3-(benzylamino)-2-fluoro-3-oxopropanoate has a molecular weight of 225.22 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(benzylamino)-2-fluoro-3-oxopropanoate is sourced from PubChem (CID 139189442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).