methyl 3-(cyclopropylamino)-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate

C15H18FNO4 — CID 82349976

IUPACmethyl 3-(cyclopropylamino)-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate
SMILESCOC(=O)CC(NC1CC1)C(=O)c1ccc(OC)c(F)c1
InChIInChI=1S/C15H18FNO4/c1-20-13-6-3-9(7-11(13)16)15(19)12(8-14(18)21-2)17-10-4-5-10/h3,6-7,10,12,17H,4-5,8H2,1-2H3
InChIKeySZPRCYZMOSONCX-UHFFFAOYSA-N
MW295.31 g/mol
LogP1.70
Rot. Bonds7

About methyl 3-(cyclopropylamino)-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate

methyl 3-(cyclopropylamino)-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate (PubChem CID 82349976) has the molecular formula C15H18FNO4 and a molecular weight of 295.31 g/mol. Its IUPAC name is methyl 3-(cyclopropylamino)-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 3-(cyclopropylamino)-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate
PubChem CID82349976
Molecular FormulaC15H18FNO4
Molecular Weight295.31 g/mol
Exact Mass295.12
IUPAC Namemethyl 3-(cyclopropylamino)-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate
SMILESCOC(=O)CC(NC1CC1)C(=O)c1ccc(OC)c(F)c1
InChIInChI=1S/C15H18FNO4/c1-20-13-6-3-9(7-11(13)16)15(19)12(8-14(18)21-2)17-10-4-5-10/h3,6-7,10,12,17H,4-5,8H2,1-2H3
InChIKeySZPRCYZMOSONCX-UHFFFAOYSA-N
XLogP1.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(cyclopropylamino)-4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 82347625
3-(cyclopropylamino)-4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid
CID 82322560
3-(cyclopropylamino)-4-(4-methoxy-3-methylphenyl)-4-oxobutanoic acid
CID 82322506
2-cyclopropyl-1-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 83153883
methyl 3-(cyclopropylamino)-4-oxo-4-(4-propylphenyl)butanoate
CID 82349366
3-amino-1-(3-fluoro-4-methoxyphenyl)-2-methylpropan-1-one
CID 116564462
4-(cyclopropylamino)-5-(4-methoxy-3-methylphenyl)-5-oxopentanoic acid
CID 82348296
methyl 4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate
CID 65096259
1-(3-fluoro-4-methoxyphenyl)-2-hydroxy-3-(methylamino)propan-1-one
CID 116826719
2-amino-1-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 82048621
methyl 3-(cyclopropylamino)-4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 82349605
4,4-difluoro-1-(3-fluoro-4-methoxyphenyl)butane-1,3-dione
CID 15484969

Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyclopropylamino)-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate?
The IUPAC name of methyl 3-(cyclopropylamino)-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate (CID 82349976) is methyl 3-(cyclopropylamino)-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate.
What is the SMILES notation for methyl 3-(cyclopropylamino)-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate?
The canonical SMILES for methyl 3-(cyclopropylamino)-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate is COC(=O)CC(NC1CC1)C(=O)c1ccc(OC)c(F)c1.
What is the InChIKey of methyl 3-(cyclopropylamino)-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate?
The InChIKey is SZPRCYZMOSONCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO4/c1-20-13-6-3-9(7-11(13)16)15(19)12(8-14(18)21-2)17-10-4-5-10/h3,6-7,10,12,17H,4-5,8H2,1-2H3.
What are the key properties of methyl 3-(cyclopropylamino)-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate?
methyl 3-(cyclopropylamino)-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate has a molecular weight of 295.31 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyclopropylamino)-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate is sourced from PubChem (CID 82349976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).