methyl 2-[2-fluoro-4-(3-oxobutyl)phenyl]-2-(methylamino)acetate

C14H18FNO3 — CID 118699063

IUPACmethyl 2-[2-fluoro-4-(3-oxobutyl)phenyl]-2-(methylamino)acetate
SMILESCNC(C(=O)OC)c1ccc(CCC(C)=O)cc1F
InChIInChI=1S/C14H18FNO3/c1-9(17)4-5-10-6-7-11(12(15)8-10)13(16-2)14(18)19-3/h6-8,13,16H,4-5H2,1-3H3
InChIKeyGAUQDHUZLMUQRR-UHFFFAOYSA-N
MW267.30 g/mol
LogP1.78
Rot. Bonds6

About methyl 2-[2-fluoro-4-(3-oxobutyl)phenyl]-2-(methylamino)acetate

methyl 2-[2-fluoro-4-(3-oxobutyl)phenyl]-2-(methylamino)acetate (PubChem CID 118699063) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is methyl 2-[2-fluoro-4-(3-oxobutyl)phenyl]-2-(methylamino)acetate.

Molecular Properties

Compound Namemethyl 2-[2-fluoro-4-(3-oxobutyl)phenyl]-2-(methylamino)acetate
PubChem CID118699063
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Namemethyl 2-[2-fluoro-4-(3-oxobutyl)phenyl]-2-(methylamino)acetate
SMILESCNC(C(=O)OC)c1ccc(CCC(C)=O)cc1F
InChIInChI=1S/C14H18FNO3/c1-9(17)4-5-10-6-7-11(12(15)8-10)13(16-2)14(18)19-3/h6-8,13,16H,4-5H2,1-3H3
InChIKeyGAUQDHUZLMUQRR-UHFFFAOYSA-N
XLogP1.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(2,4-difluorophenyl)-2-(methylamino)acetate
CID 60787900
3-(3,4-difluorophenyl)-N-(2-methoxyethoxy)propanamide
CID 79676471
methyl 2-(2,4-difluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54892520
3-(3-fluoro-4-methoxyphenyl)propanoic acid;propanedioic acid
CID 67624266
(2R)-2-(2,4-difluorophenyl)-2-(methylamino)acetic acid
CID 93280033
methyl 2-(4-chloro-2-fluorophenyl)-2-(prop-2-enylamino)acetate
CID 114843762
[3-fluoro-4-[hydroxy(methoxy)methyl]phenyl]methyl acetate
CID 146606751
methyl (2S)-2-(2,4-difluorophenyl)-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino]acetate
CID 97062441
3-(3-fluoro-4-methoxyphenyl)-N-[2-(methylamino)propyl]propanamide
CID 120829586
methyl 2-(4-bromo-2-fluorophenyl)-2-(prop-2-ynylamino)acetate
CID 62352935
methyl 2-(4-bromo-3-fluorophenyl)-2-(methylamino)acetate
CID 81437181
4-(3-iodo-4-methylphenyl)butan-2-one
CID 130470899

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-fluoro-4-(3-oxobutyl)phenyl]-2-(methylamino)acetate?
The IUPAC name of methyl 2-[2-fluoro-4-(3-oxobutyl)phenyl]-2-(methylamino)acetate (CID 118699063) is methyl 2-[2-fluoro-4-(3-oxobutyl)phenyl]-2-(methylamino)acetate.
What is the SMILES notation for methyl 2-[2-fluoro-4-(3-oxobutyl)phenyl]-2-(methylamino)acetate?
The canonical SMILES for methyl 2-[2-fluoro-4-(3-oxobutyl)phenyl]-2-(methylamino)acetate is CNC(C(=O)OC)c1ccc(CCC(C)=O)cc1F.
What is the InChIKey of methyl 2-[2-fluoro-4-(3-oxobutyl)phenyl]-2-(methylamino)acetate?
The InChIKey is GAUQDHUZLMUQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-9(17)4-5-10-6-7-11(12(15)8-10)13(16-2)14(18)19-3/h6-8,13,16H,4-5H2,1-3H3.
What are the key properties of methyl 2-[2-fluoro-4-(3-oxobutyl)phenyl]-2-(methylamino)acetate?
methyl 2-[2-fluoro-4-(3-oxobutyl)phenyl]-2-(methylamino)acetate has a molecular weight of 267.30 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-fluoro-4-(3-oxobutyl)phenyl]-2-(methylamino)acetate is sourced from PubChem (CID 118699063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).