ethyl 4-[(2S)-3-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]-2-hydroxypropoxy]benzoate

C21H26FNO4 — CID 26007251

IUPACethyl 4-[(2S)-3-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]-2-hydroxypropoxy]benzoate
SMILESCCOC(=O)c1ccc(OC[C@@H](O)CN(C)[C@@H](C)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H26FNO4/c1-4-26-21(25)17-7-11-20(12-8-17)27-14-19(24)13-23(3)15(2)16-5-9-18(22)10-6-16/h5-12,15,19,24H,4,13-14H2,1-3H3/t15-,19-/m0/s1
InChIKeyTUVLYSBOWWNEJR-KXBFYZLASA-N
MW375.44 g/mol
LogP3.44
Rot. Bonds9

About ethyl 4-[(2S)-3-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]-2-hydroxypropoxy]benzoate

ethyl 4-[(2S)-3-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]-2-hydroxypropoxy]benzoate (PubChem CID 26007251) has the molecular formula C21H26FNO4 and a molecular weight of 375.44 g/mol. Its IUPAC name is ethyl 4-[(2S)-3-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]-2-hydroxypropoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2S)-3-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]-2-hydroxypropoxy]benzoate
PubChem CID26007251
Molecular FormulaC21H26FNO4
Molecular Weight375.44 g/mol
Exact Mass375.18
IUPAC Nameethyl 4-[(2S)-3-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]-2-hydroxypropoxy]benzoate
SMILESCCOC(=O)c1ccc(OC[C@@H](O)CN(C)[C@@H](C)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H26FNO4/c1-4-26-21(25)17-7-11-20(12-8-17)27-14-19(24)13-23(3)15(2)16-5-9-18(22)10-6-16/h5-12,15,19,24H,4,13-14H2,1-3H3/t15-,19-/m0/s1
InChIKeyTUVLYSBOWWNEJR-KXBFYZLASA-N
XLogP3.44
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(2S)-2-hydroxybutoxy]benzoate
CID 15106108
(2R)-1-[1-(4-fluorophenyl)ethyl-methylamino]butan-2-ol
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ethyl 4-[2-hydroxy-3-[methyl(3-phenoxypropyl)amino]propoxy]benzoate
CID 55648671
ethyl 4-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methyl-methylamino]propoxy]benzoate
CID 41119766
ethyl 4-[2-hydroxy-3-[methyl(pyridin-3-ylmethyl)amino]propoxy]benzoate
CID 42926568
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
N,N-diethyl-2-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]-methylamino]acetamide
CID 26005266
ethyl 4-(2-ethylbutoxy)benzoate
CID 82926863
1-[methyl-[1-(4-methylsulfinylphenyl)ethyl]amino]-3-phenoxypropan-2-ol
CID 111614240
ethyl 4-[2-hydroxy-3-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]propoxy]benzoate
CID 24562430
(2R)-2-[[2-hydroxy-3-(4-methylphenoxy)propyl]-methylamino]propanamide
CID 110027696
4-amino-N-[3-(4-fluorophenoxy)-2-hydroxypropyl]pentanamide
CID 120561361

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-3-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]-2-hydroxypropoxy]benzoate?
The IUPAC name of ethyl 4-[(2S)-3-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]-2-hydroxypropoxy]benzoate (CID 26007251) is ethyl 4-[(2S)-3-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]-2-hydroxypropoxy]benzoate.
What is the SMILES notation for ethyl 4-[(2S)-3-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]-2-hydroxypropoxy]benzoate?
The canonical SMILES for ethyl 4-[(2S)-3-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]-2-hydroxypropoxy]benzoate is CCOC(=O)c1ccc(OC[C@@H](O)CN(C)[C@@H](C)c2ccc(F)cc2)cc1.
What is the InChIKey of ethyl 4-[(2S)-3-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]-2-hydroxypropoxy]benzoate?
The InChIKey is TUVLYSBOWWNEJR-KXBFYZLASA-N. The full InChI is InChI=1S/C21H26FNO4/c1-4-26-21(25)17-7-11-20(12-8-17)27-14-19(24)13-23(3)15(2)16-5-9-18(22)10-6-16/h5-12,15,19,24H,4,13-14H2,1-3H3/t15-,19-/m0/s1.
What are the key properties of ethyl 4-[(2S)-3-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]-2-hydroxypropoxy]benzoate?
ethyl 4-[(2S)-3-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]-2-hydroxypropoxy]benzoate has a molecular weight of 375.44 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-3-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]-2-hydroxypropoxy]benzoate is sourced from PubChem (CID 26007251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).