methyl 4-[(2-fluorophenyl)methyl-methylamino]-4-oxobutanoate

C13H16FNO3 — CID 94690934

IUPACmethyl 4-[(2-fluorophenyl)methyl-methylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N(C)Cc1ccccc1F
InChIInChI=1S/C13H16FNO3/c1-15(12(16)7-8-13(17)18-2)9-10-5-3-4-6-11(10)14/h3-6H,7-9H2,1-2H3
InChIKeyGVRKPRZNFGFNBP-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.74
Rot. Bonds5

About methyl 4-[(2-fluorophenyl)methyl-methylamino]-4-oxobutanoate

methyl 4-[(2-fluorophenyl)methyl-methylamino]-4-oxobutanoate (PubChem CID 94690934) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is methyl 4-[(2-fluorophenyl)methyl-methylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(2-fluorophenyl)methyl-methylamino]-4-oxobutanoate
PubChem CID94690934
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Namemethyl 4-[(2-fluorophenyl)methyl-methylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N(C)Cc1ccccc1F
InChIInChI=1S/C13H16FNO3/c1-15(12(16)7-8-13(17)18-2)9-10-5-3-4-6-11(10)14/h3-6H,7-9H2,1-2H3
InChIKeyGVRKPRZNFGFNBP-UHFFFAOYSA-N
XLogP1.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 98909
4-(Dibenzylamino)-4-oxobutanoic acid
CID 748295
Ethyl 1-benzylpiperidine-4-carboxylate
CID 90423
1-(4-Fluorobenzyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2780702
4-[(4-Fluorobenzyl)amino]-4-oxobutanoic acid
CID 3463041
N-[(2-fluorophenyl)methyl]-N,2,2-trimethylbutanamide
CID 121446659
N-[(2,4-difluorophenyl)methyl]-N,2,2-trimethylbutanamide
CID 121446757
N-[(2,3-difluorophenyl)methyl]-N,2,2-trimethylbutanamide
CID 121446778
N-[(3-fluorophenyl)methyl]-N,2,2-trimethylbutanamide
CID 121446782
N-[(2,5-difluorophenyl)methyl]-N,2,2-trimethylbutanamide
CID 121446783
N-[(4-fluorophenyl)methyl]-N,2,2-trimethylbutanamide
CID 121446902
2-Pyrrolidinone, 5-methoxy-1-(phenylmethyl)-, (+-)-
CID 3077957

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-fluorophenyl)methyl-methylamino]-4-oxobutanoate?
The IUPAC name of methyl 4-[(2-fluorophenyl)methyl-methylamino]-4-oxobutanoate (CID 94690934) is methyl 4-[(2-fluorophenyl)methyl-methylamino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(2-fluorophenyl)methyl-methylamino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(2-fluorophenyl)methyl-methylamino]-4-oxobutanoate is COC(=O)CCC(=O)N(C)Cc1ccccc1F.
What is the InChIKey of methyl 4-[(2-fluorophenyl)methyl-methylamino]-4-oxobutanoate?
The InChIKey is GVRKPRZNFGFNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-15(12(16)7-8-13(17)18-2)9-10-5-3-4-6-11(10)14/h3-6H,7-9H2,1-2H3.
What are the key properties of methyl 4-[(2-fluorophenyl)methyl-methylamino]-4-oxobutanoate?
methyl 4-[(2-fluorophenyl)methyl-methylamino]-4-oxobutanoate has a molecular weight of 253.27 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-fluorophenyl)methyl-methylamino]-4-oxobutanoate is sourced from PubChem (CID 94690934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).