[(2S)-3-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate

C17H25F2NO4 — CID 93162641

IUPAC[(2S)-3-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OC[C@@H](O)CN(CCOC)Cc1ccc(F)cc1F
InChIInChI=1S/C17H25F2NO4/c1-3-4-17(22)24-12-15(21)11-20(7-8-23-2)10-13-5-6-14(18)9-16(13)19/h5-6,9,15,21H,3-4,7-8,10-12H2,1-2H3/t15-/m0/s1
InChIKeyLPGOSPYLDHJUTJ-HNNXBMFYSA-N
MW345.39 g/mol
LogP2.12
Rot. Bonds11

About [(2S)-3-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate

[(2S)-3-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate (PubChem CID 93162641) has the molecular formula C17H25F2NO4 and a molecular weight of 345.39 g/mol. Its IUPAC name is [(2S)-3-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate.

Molecular Properties

Compound Name[(2S)-3-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate
PubChem CID93162641
Molecular FormulaC17H25F2NO4
Molecular Weight345.39 g/mol
Exact Mass345.18
IUPAC Name[(2S)-3-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OC[C@@H](O)CN(CCOC)Cc1ccc(F)cc1F
InChIInChI=1S/C17H25F2NO4/c1-3-4-17(22)24-12-15(21)11-20(7-8-23-2)10-13-5-6-14(18)9-16(13)19/h5-6,9,15,21H,3-4,7-8,10-12H2,1-2H3/t15-/m0/s1
InChIKeyLPGOSPYLDHJUTJ-HNNXBMFYSA-N
XLogP2.12
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93164825
(2R)-1-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]-3-propan-2-yloxypropan-2-ol
CID 93162626
[(2S)-2-hydroxy-3-[2-methoxyethyl-[(2-methylphenyl)methyl]amino]propyl] butanoate
CID 93162735
(2R)-1-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]-3-phenylmethoxypropan-2-ol
CID 93162625
[2-hydroxy-3-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]propyl] butanoate
CID 24715498
1-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 24713954
(2S)-1-[(2,4-difluorophenyl)methyl-propylamino]-3-(4-methoxyphenoxy)propan-2-ol
CID 93162660
[(2S)-3-[(4-fluorophenyl)methyl-[(2-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93164283
[(2S)-3-[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93164021
[(2R)-3-[(3,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93161092
[(2R)-3-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate
CID 7418940
1-[(2-fluorophenyl)methyl-(2-methoxyethyl)amino]-3-propan-2-yloxypropan-2-ol
CID 24712861

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate?
The IUPAC name of [(2S)-3-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate (CID 93162641) is [(2S)-3-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate.
What is the SMILES notation for [(2S)-3-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate?
The canonical SMILES for [(2S)-3-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate is CCCC(=O)OC[C@@H](O)CN(CCOC)Cc1ccc(F)cc1F.
What is the InChIKey of [(2S)-3-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate?
The InChIKey is LPGOSPYLDHJUTJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25F2NO4/c1-3-4-17(22)24-12-15(21)11-20(7-8-23-2)10-13-5-6-14(18)9-16(13)19/h5-6,9,15,21H,3-4,7-8,10-12H2,1-2H3/t15-/m0/s1.
What are the key properties of [(2S)-3-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate?
[(2S)-3-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate has a molecular weight of 345.39 g/mol, XLogP of 2.12, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate is sourced from PubChem (CID 93162641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).