[(2R)-3-[(3,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate

C23H30FNO5 — CID 93161092

IUPAC[(2R)-3-[(3,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OC[C@H](O)CN(Cc1ccc(F)cc1)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C23H30FNO5/c1-4-5-23(27)30-16-20(26)15-25(13-17-6-9-19(24)10-7-17)14-18-8-11-21(28-2)22(12-18)29-3/h6-12,20,26H,4-5,13-16H2,1-3H3/t20-/m1/s1
InChIKeyLZJPQKCSYHUARK-HXUWFJFHSA-N
MW419.49 g/mol
LogP3.55
Rot. Bonds12

About [(2R)-3-[(3,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate

[(2R)-3-[(3,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate (PubChem CID 93161092) has the molecular formula C23H30FNO5 and a molecular weight of 419.49 g/mol. Its IUPAC name is [(2R)-3-[(3,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate.

Molecular Properties

Compound Name[(2R)-3-[(3,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate
PubChem CID93161092
Molecular FormulaC23H30FNO5
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Name[(2R)-3-[(3,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OC[C@H](O)CN(Cc1ccc(F)cc1)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C23H30FNO5/c1-4-5-23(27)30-16-20(26)15-25(13-17-6-9-19(24)10-7-17)14-18-8-11-21(28-2)22(12-18)29-3/h6-12,20,26H,4-5,13-16H2,1-3H3/t20-/m1/s1
InChIKeyLZJPQKCSYHUARK-HXUWFJFHSA-N
XLogP3.55
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-3-[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93164021
[(2S)-3-[(4-fluorophenyl)methyl-[(2-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93164283
(2S)-1-[(3,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93161088
[3-[benzyl-[(3-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 46007143
[(2S)-3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93164825
[2-hydroxy-3-[(4-methoxyphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate
CID 42836939
[2-hydroxy-3-[(4-methylphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate
CID 42682150
[(2S)-3-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93163907
1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 46006860
[3-[benzyl(thiophen-2-ylmethyl)amino]-2-hydroxypropyl] butanoate
CID 42837187
[(2S)-3-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate
CID 93162641
1-[(3,4-dimethoxyphenyl)methyl-(3-methylbutyl)amino]butan-2-ol
CID 46006960

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(3,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate?
The IUPAC name of [(2R)-3-[(3,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate (CID 93161092) is [(2R)-3-[(3,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate.
What is the SMILES notation for [(2R)-3-[(3,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate?
The canonical SMILES for [(2R)-3-[(3,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate is CCCC(=O)OC[C@H](O)CN(Cc1ccc(F)cc1)Cc1ccc(OC)c(OC)c1.
What is the InChIKey of [(2R)-3-[(3,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate?
The InChIKey is LZJPQKCSYHUARK-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H30FNO5/c1-4-5-23(27)30-16-20(26)15-25(13-17-6-9-19(24)10-7-17)14-18-8-11-21(28-2)22(12-18)29-3/h6-12,20,26H,4-5,13-16H2,1-3H3/t20-/m1/s1.
What are the key properties of [(2R)-3-[(3,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate?
[(2R)-3-[(3,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate has a molecular weight of 419.49 g/mol, XLogP of 3.55, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(3,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate is sourced from PubChem (CID 93161092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).