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

C14H20FNO2 — CID 23067099

IUPACmethyl 3-[(2-fluorophenyl)methylamino]-4-methylpentanoate
SMILESCOC(=O)CC(NCc1ccccc1F)C(C)C
InChIInChI=1S/C14H20FNO2/c1-10(2)13(8-14(17)18-3)16-9-11-6-4-5-7-12(11)15/h4-7,10,13,16H,8-9H2,1-3H3
InChIKeyGLXOKWIBZZLTLX-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.50
Rot. Bonds6

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

methyl 3-[(2-fluorophenyl)methylamino]-4-methylpentanoate (PubChem CID 23067099) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is methyl 3-[(2-fluorophenyl)methylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 3-[(2-fluorophenyl)methylamino]-4-methylpentanoate
PubChem CID23067099
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Namemethyl 3-[(2-fluorophenyl)methylamino]-4-methylpentanoate
SMILESCOC(=O)CC(NCc1ccccc1F)C(C)C
InChIInChI=1S/C14H20FNO2/c1-10(2)13(8-14(17)18-3)16-9-11-6-4-5-7-12(11)15/h4-7,10,13,16H,8-9H2,1-3H3
InChIKeyGLXOKWIBZZLTLX-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

methyl 3-(benzylamino)-4-methylpentanoate
CID 11333802
methyl 3-[2-(2-fluorophenyl)ethylamino]butanoate
CID 43536690
2-[(2-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride
CID 163331541
ethyl 2-[(2-fluorophenyl)methylamino]-3-methylbutanoate
CID 86789377
(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63303756
methyl (E)-5-(2-fluorophenyl)pent-3-enoate
CID 101147953
methyl 2-[(2-fluorophenyl)methylamino]hexanoate
CID 113268584
methyl 5-[(2-fluorophenyl)methylamino]-4-hydroxypentanoate
CID 115123586
2-(2-fluorophenyl)-N-(3-methylbutan-2-yl)acetamide
CID 78799919
(2S)-2-[(2-hydroxyphenyl)methylamino]-4-methoxy-4-oxobutanoic acid
CID 6543579
(3S)-3-[(2-bromophenyl)methylamino]-4-methylpentanoic acid
CID 69229098
3-[(2-chlorophenyl)methylamino]-4-methylpentanoic acid
CID 3280554

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-fluorophenyl)methylamino]-4-methylpentanoate?
The IUPAC name of methyl 3-[(2-fluorophenyl)methylamino]-4-methylpentanoate (CID 23067099) is methyl 3-[(2-fluorophenyl)methylamino]-4-methylpentanoate.
What is the SMILES notation for methyl 3-[(2-fluorophenyl)methylamino]-4-methylpentanoate?
The canonical SMILES for methyl 3-[(2-fluorophenyl)methylamino]-4-methylpentanoate is COC(=O)CC(NCc1ccccc1F)C(C)C.
What is the InChIKey of methyl 3-[(2-fluorophenyl)methylamino]-4-methylpentanoate?
The InChIKey is GLXOKWIBZZLTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-10(2)13(8-14(17)18-3)16-9-11-6-4-5-7-12(11)15/h4-7,10,13,16H,8-9H2,1-3H3.
What are the key properties of methyl 3-[(2-fluorophenyl)methylamino]-4-methylpentanoate?
methyl 3-[(2-fluorophenyl)methylamino]-4-methylpentanoate 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 methyl 3-[(2-fluorophenyl)methylamino]-4-methylpentanoate is sourced from PubChem (CID 23067099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).