methyl 3-[(4-fluorophenyl)methyl-methylamino]-2-methylbutanoate

C14H20FNO2 — CID 79406233

IUPACmethyl 3-[(4-fluorophenyl)methyl-methylamino]-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C14H20FNO2/c1-10(14(17)18-4)11(2)16(3)9-12-5-7-13(15)8-6-12/h5-8,10-11H,9H2,1-4H3
InChIKeyMJWXFGHSKQEJNH-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.46
Rot. Bonds5

About methyl 3-[(4-fluorophenyl)methyl-methylamino]-2-methylbutanoate

methyl 3-[(4-fluorophenyl)methyl-methylamino]-2-methylbutanoate (PubChem CID 79406233) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is methyl 3-[(4-fluorophenyl)methyl-methylamino]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-[(4-fluorophenyl)methyl-methylamino]-2-methylbutanoate
PubChem CID79406233
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Namemethyl 3-[(4-fluorophenyl)methyl-methylamino]-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C14H20FNO2/c1-10(14(17)18-4)11(2)16(3)9-12-5-7-13(15)8-6-12/h5-8,10-11H,9H2,1-4H3
InChIKeyMJWXFGHSKQEJNH-UHFFFAOYSA-N
XLogP2.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-methyl-3-[methyl(pyridin-4-ylmethyl)amino]butanoate
CID 79406364
methyl 3-[(2-fluorophenyl)methyl-methylamino]-2-methylbutanoate
CID 79406108
methyl 2-methyl-3-[methyl(thiophen-3-ylmethyl)amino]butanoate
CID 79407741
2-[(4-fluorophenyl)methyl-methylamino]propanoic acid
CID 61413497
ethyl 3-[benzyl(methyl)amino]-2-methylbutanoate
CID 162687102
2-[(4-fluorophenyl)methyl-methylamino]propan-1-ol
CID 112701198
3-[(4-fluorophenyl)methyl-methylamino]butanehydrazide
CID 55214641
methyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 40999693
methyl 2-methyl-3-[methyl(2-phenylethyl)amino]butanoate
CID 79414965
methyl 3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-methylpropanoate
CID 60612566
methyl 2-[(4-bromophenyl)methyl-methylamino]propanoate
CID 60705767
(2R)-2-[(4-fluorophenyl)methyl-methylamino]-N-(methylcarbamoyl)propanamide
CID 9251723

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-fluorophenyl)methyl-methylamino]-2-methylbutanoate?
The IUPAC name of methyl 3-[(4-fluorophenyl)methyl-methylamino]-2-methylbutanoate (CID 79406233) is methyl 3-[(4-fluorophenyl)methyl-methylamino]-2-methylbutanoate.
What is the SMILES notation for methyl 3-[(4-fluorophenyl)methyl-methylamino]-2-methylbutanoate?
The canonical SMILES for methyl 3-[(4-fluorophenyl)methyl-methylamino]-2-methylbutanoate is COC(=O)C(C)C(C)N(C)Cc1ccc(F)cc1.
What is the InChIKey of methyl 3-[(4-fluorophenyl)methyl-methylamino]-2-methylbutanoate?
The InChIKey is MJWXFGHSKQEJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-10(14(17)18-4)11(2)16(3)9-12-5-7-13(15)8-6-12/h5-8,10-11H,9H2,1-4H3.
What are the key properties of methyl 3-[(4-fluorophenyl)methyl-methylamino]-2-methylbutanoate?
methyl 3-[(4-fluorophenyl)methyl-methylamino]-2-methylbutanoate has a molecular weight of 253.32 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-fluorophenyl)methyl-methylamino]-2-methylbutanoate is sourced from PubChem (CID 79406233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).