ethyl 2-[(2-fluorophenyl)methylamino]-3-methylbutanoate

C14H20FNO2 — CID 86789377

IUPACethyl 2-[(2-fluorophenyl)methylamino]-3-methylbutanoate
SMILESCCOC(=O)C(NCc1ccccc1F)C(C)C
InChIInChI=1S/C14H20FNO2/c1-4-18-14(17)13(10(2)3)16-9-11-7-5-6-8-12(11)15/h5-8,10,13,16H,4,9H2,1-3H3
InChIKeyQGJNRFIBFXGFPA-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.50
Rot. Bonds6

About ethyl 2-[(2-fluorophenyl)methylamino]-3-methylbutanoate

ethyl 2-[(2-fluorophenyl)methylamino]-3-methylbutanoate (PubChem CID 86789377) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is ethyl 2-[(2-fluorophenyl)methylamino]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[(2-fluorophenyl)methylamino]-3-methylbutanoate
PubChem CID86789377
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Nameethyl 2-[(2-fluorophenyl)methylamino]-3-methylbutanoate
SMILESCCOC(=O)C(NCc1ccccc1F)C(C)C
InChIInChI=1S/C14H20FNO2/c1-4-18-14(17)13(10(2)3)16-9-11-7-5-6-8-12(11)15/h5-8,10,13,16H,4,9H2,1-3H3
InChIKeyQGJNRFIBFXGFPA-UHFFFAOYSA-N
XLogP2.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride
CID 163331541
methyl 3-[(2-fluorophenyl)methylamino]-4-methylpentanoate
CID 23067099
methyl 2-[(2-fluorophenyl)methylamino]hexanoate
CID 113268584
ethyl 2-[(2-ethylphenyl)methylamino]propanoate
CID 62391416
2-[(3-fluoro-2-hydroxyphenyl)methylamino]-3-methylbutanoic acid
CID 112606709
ethyl N-[1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46426648
2-[(2-fluorophenyl)methylamino]hexanoic acid
CID 82364371
ethyl 2-[(2-fluorophenyl)methylcarbamoylamino]acetate
CID 17174428
ethyl 3-[(2-fluorophenyl)methylamino]propanoate;hydrochloride
CID 126479427
2-(carbamoylamino)-N-[(2-fluorophenyl)methyl]-3-methylpentanamide
CID 18159420
4-fluoro-3-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid
CID 107452538
ethyl (2S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-methylbutanoate
CID 134973675

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-fluorophenyl)methylamino]-3-methylbutanoate?
The IUPAC name of ethyl 2-[(2-fluorophenyl)methylamino]-3-methylbutanoate (CID 86789377) is ethyl 2-[(2-fluorophenyl)methylamino]-3-methylbutanoate.
What is the SMILES notation for ethyl 2-[(2-fluorophenyl)methylamino]-3-methylbutanoate?
The canonical SMILES for ethyl 2-[(2-fluorophenyl)methylamino]-3-methylbutanoate is CCOC(=O)C(NCc1ccccc1F)C(C)C.
What is the InChIKey of ethyl 2-[(2-fluorophenyl)methylamino]-3-methylbutanoate?
The InChIKey is QGJNRFIBFXGFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-4-18-14(17)13(10(2)3)16-9-11-7-5-6-8-12(11)15/h5-8,10,13,16H,4,9H2,1-3H3.
What are the key properties of ethyl 2-[(2-fluorophenyl)methylamino]-3-methylbutanoate?
ethyl 2-[(2-fluorophenyl)methylamino]-3-methylbutanoate has a molecular weight of 253.32 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-fluorophenyl)methylamino]-3-methylbutanoate is sourced from PubChem (CID 86789377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).