methyl 2-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-2-methylpropanoate

C13H18FNO3 — CID 111109844

IUPACmethyl 2-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NCC(O)c1ccc(F)cc1
InChIInChI=1S/C13H18FNO3/c1-13(2,12(17)18-3)15-8-11(16)9-4-6-10(14)7-5-9/h4-7,11,15-16H,8H2,1-3H3
InChIKeyLSNNYCAVBFHKHI-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.40
Rot. Bonds5

About methyl 2-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-2-methylpropanoate

methyl 2-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-2-methylpropanoate (PubChem CID 111109844) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is methyl 2-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-2-methylpropanoate
PubChem CID111109844
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Namemethyl 2-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NCC(O)c1ccc(F)cc1
InChIInChI=1S/C13H18FNO3/c1-13(2,12(17)18-3)15-8-11(16)9-4-6-10(14)7-5-9/h4-7,11,15-16H,8H2,1-3H3
InChIKeyLSNNYCAVBFHKHI-UHFFFAOYSA-N
XLogP1.40
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-difluoro-N-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]propanamide
CID 100764025
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-methoxy-2-methylpropyl)urea
CID 111482920
2-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-2,4-dimethylpentanamide
CID 111448324
2-(4-fluoroanilino)-1-(4-fluorophenyl)ethanol
CID 60719916
methyl 5-(4-fluorophenyl)-5-hydroxy-3-oxopentanoate
CID 53235616
2-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]propanoic acid
CID 82313061
4-fluoro-N-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]benzamide
CID 38800266
methyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2,2-dimethylpropanoate
CID 81348035
(1S)-1-(4-fluorophenyl)-2-(propan-2-ylamino)ethanol
CID 42553259
2,2-difluoro-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-(4-methoxyphenyl)acetamide
CID 109478476
2-[[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-N,N,2-trimethylpropanamide
CID 96547825
methyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpropanoate
CID 30875855

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-2-methylpropanoate (CID 111109844) is methyl 2-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-2-methylpropanoate is COC(=O)C(C)(C)NCC(O)c1ccc(F)cc1.
What is the InChIKey of methyl 2-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-2-methylpropanoate?
The InChIKey is LSNNYCAVBFHKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-13(2,12(17)18-3)15-8-11(16)9-4-6-10(14)7-5-9/h4-7,11,15-16H,8H2,1-3H3.
What are the key properties of methyl 2-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-2-methylpropanoate?
methyl 2-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-2-methylpropanoate has a molecular weight of 255.29 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-2-methylpropanoate is sourced from PubChem (CID 111109844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).