methyl 4-[(3R)-3-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]butyl]benzoate

C20H24FNO3 — CID 70590533

IUPACmethyl 4-[(3R)-3-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]butyl]benzoate
SMILESCOC(=O)c1ccc(CC[C@@H](C)NCC(O)c2ccccc2F)cc1
InChIInChI=1S/C20H24FNO3/c1-14(22-13-19(23)17-5-3-4-6-18(17)21)7-8-15-9-11-16(12-10-15)20(24)25-2/h3-6,9-12,14,19,22-23H,7-8,13H2,1-2H3/t14-,19?/m1/s1
InChIKeyWOJFWFRRYJYVLL-MJTSIZKDSA-N
MW345.41 g/mol
LogP3.26
Rot. Bonds8

About methyl 4-[(3R)-3-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]butyl]benzoate

methyl 4-[(3R)-3-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]butyl]benzoate (PubChem CID 70590533) has the molecular formula C20H24FNO3 and a molecular weight of 345.41 g/mol. Its IUPAC name is methyl 4-[(3R)-3-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]butyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3R)-3-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]butyl]benzoate
PubChem CID70590533
Molecular FormulaC20H24FNO3
Molecular Weight345.41 g/mol
Exact Mass345.17
IUPAC Namemethyl 4-[(3R)-3-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]butyl]benzoate
SMILESCOC(=O)c1ccc(CC[C@@H](C)NCC(O)c2ccccc2F)cc1
InChIInChI=1S/C20H24FNO3/c1-14(22-13-19(23)17-5-3-4-6-18(17)21)7-8-15-9-11-16(12-10-15)20(24)25-2/h3-6,9-12,14,19,22-23H,7-8,13H2,1-2H3/t14-,19?/m1/s1
InChIKeyWOJFWFRRYJYVLL-MJTSIZKDSA-N
XLogP3.26
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(3R)-3-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]butyl]benzoate with MolForge

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Related Compounds

4-[(3R)-3-[[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]butyl]-N-methylbenzamide
CID 57249014
methyl 4-[[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]methyl]benzoate
CID 110887723
methyl 4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]benzoate;hydrochloride
CID 44522674
methyl 4-[3-[(2-hydroxy-2-phenylethyl)amino]butyl]benzoate;4-(3-oxobutyl)benzoic acid
CID 70571201
1-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[4-(4-hydroxyphenyl)butan-2-yl]urea
CID 110895529
methyl 4-[3-[(2-hydroxy-2-phenylacetyl)amino]butyl]benzoate
CID 14579287
2-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-N-methylpropanamide
CID 54950525
methyl 4-[3-[[2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]amino]butyl]benzoate
CID 12814758
methyl 4-[3-[[(1S)-1-phenylethyl]amino]butyl]benzoate
CID 22823575
methyl 4-[(2S)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate
CID 22823728
4-[3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]-N,N-dimethylbenzamide
CID 70429456
1-(2-fluorophenyl)-3-phenylpropan-1-ol
CID 62502803

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R)-3-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]butyl]benzoate?
The IUPAC name of methyl 4-[(3R)-3-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]butyl]benzoate (CID 70590533) is methyl 4-[(3R)-3-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]butyl]benzoate.
What is the SMILES notation for methyl 4-[(3R)-3-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]butyl]benzoate?
The canonical SMILES for methyl 4-[(3R)-3-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]butyl]benzoate is COC(=O)c1ccc(CC[C@@H](C)NCC(O)c2ccccc2F)cc1.
What is the InChIKey of methyl 4-[(3R)-3-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]butyl]benzoate?
The InChIKey is WOJFWFRRYJYVLL-MJTSIZKDSA-N. The full InChI is InChI=1S/C20H24FNO3/c1-14(22-13-19(23)17-5-3-4-6-18(17)21)7-8-15-9-11-16(12-10-15)20(24)25-2/h3-6,9-12,14,19,22-23H,7-8,13H2,1-2H3/t14-,19?/m1/s1.
What are the key properties of methyl 4-[(3R)-3-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]butyl]benzoate?
methyl 4-[(3R)-3-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]butyl]benzoate has a molecular weight of 345.41 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R)-3-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]butyl]benzoate is sourced from PubChem (CID 70590533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).