methyl 2-(cyclopropylamino)-4-(5-fluoro-2-methylphenoxy)-2-methylbutanoate

C16H22FNO3 — CID 102983783

IUPACmethyl 2-(cyclopropylamino)-4-(5-fluoro-2-methylphenoxy)-2-methylbutanoate
SMILESCOC(=O)C(C)(CCOc1cc(F)ccc1C)NC1CC1
InChIInChI=1S/C16H22FNO3/c1-11-4-5-12(17)10-14(11)21-9-8-16(2,15(19)20-3)18-13-6-7-13/h4-5,10,13,18H,6-9H2,1-3H3
InChIKeyJIKMUBLTPVGARK-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.59
Rot. Bonds7

About methyl 2-(cyclopropylamino)-4-(5-fluoro-2-methylphenoxy)-2-methylbutanoate

methyl 2-(cyclopropylamino)-4-(5-fluoro-2-methylphenoxy)-2-methylbutanoate (PubChem CID 102983783) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is methyl 2-(cyclopropylamino)-4-(5-fluoro-2-methylphenoxy)-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(cyclopropylamino)-4-(5-fluoro-2-methylphenoxy)-2-methylbutanoate
PubChem CID102983783
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Namemethyl 2-(cyclopropylamino)-4-(5-fluoro-2-methylphenoxy)-2-methylbutanoate
SMILESCOC(=O)C(C)(CCOc1cc(F)ccc1C)NC1CC1
InChIInChI=1S/C16H22FNO3/c1-11-4-5-12(17)10-14(11)21-9-8-16(2,15(19)20-3)18-13-6-7-13/h4-5,10,13,18H,6-9H2,1-3H3
InChIKeyJIKMUBLTPVGARK-UHFFFAOYSA-N
XLogP2.59
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-fluoro-2-methylphenoxy)-2-methyl-2-(methylamino)butanoic acid
CID 102983965
2-(cyclopropylamino)-4-(2-fluoro-5-methylphenoxy)-2-methylbutanoic acid
CID 64854287
methyl 4-(2,5-difluorophenoxy)-2-methyl-2-(propylamino)butanoate
CID 63269935
methyl 2-(cyclopropylamino)-3-(3-fluorophenyl)-2-methylpropanoate
CID 114832026
methyl 2-(cyclopropylamino)-3-(3,5-difluorophenoxy)-2-methylpropanoate
CID 62784881
2-(cyclopropylamino)-4-(3,5-difluorophenoxy)-2-methylbutanoic acid
CID 62785439
N-(cyclopropylmethyl)-2-(5-fluoro-2-methylphenoxy)ethanamine
CID 102987275
methyl 2-cyclopropyl-2-(ethylamino)-3-(5-fluoro-2-methylphenoxy)propanoate
CID 102983960
methyl 2-(cyclopropylamino)-2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)butanoate
CID 66275078
2-(cyclopropylamino)-4-(5-fluoro-2-methylphenoxy)butan-1-ol
CID 102988049
2-(cyclopropylamino)-4-(2,4-difluorophenoxy)-2-methylbutan-1-ol
CID 64803671
methyl 2-(cyclopropylamino)-4-(3-methoxy-3-methylbutoxy)-2-methylbutanoate
CID 106666818

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclopropylamino)-4-(5-fluoro-2-methylphenoxy)-2-methylbutanoate?
The IUPAC name of methyl 2-(cyclopropylamino)-4-(5-fluoro-2-methylphenoxy)-2-methylbutanoate (CID 102983783) is methyl 2-(cyclopropylamino)-4-(5-fluoro-2-methylphenoxy)-2-methylbutanoate.
What is the SMILES notation for methyl 2-(cyclopropylamino)-4-(5-fluoro-2-methylphenoxy)-2-methylbutanoate?
The canonical SMILES for methyl 2-(cyclopropylamino)-4-(5-fluoro-2-methylphenoxy)-2-methylbutanoate is COC(=O)C(C)(CCOc1cc(F)ccc1C)NC1CC1.
What is the InChIKey of methyl 2-(cyclopropylamino)-4-(5-fluoro-2-methylphenoxy)-2-methylbutanoate?
The InChIKey is JIKMUBLTPVGARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-11-4-5-12(17)10-14(11)21-9-8-16(2,15(19)20-3)18-13-6-7-13/h4-5,10,13,18H,6-9H2,1-3H3.
What are the key properties of methyl 2-(cyclopropylamino)-4-(5-fluoro-2-methylphenoxy)-2-methylbutanoate?
methyl 2-(cyclopropylamino)-4-(5-fluoro-2-methylphenoxy)-2-methylbutanoate has a molecular weight of 295.35 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclopropylamino)-4-(5-fluoro-2-methylphenoxy)-2-methylbutanoate is sourced from PubChem (CID 102983783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).