[(2R)-3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate

C21H25F2NO3 — CID 93164824

IUPAC[(2R)-3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OC[C@H](O)CN(Cc1ccccc1)Cc1ccc(F)cc1F
InChIInChI=1S/C21H25F2NO3/c1-2-6-21(26)27-15-19(25)14-24(12-16-7-4-3-5-8-16)13-17-9-10-18(22)11-20(17)23/h3-5,7-11,19,25H,2,6,12-15H2,1H3/t19-/m1/s1
InChIKeyPUKZNQVXFFUGSE-LJQANCHMSA-N
MW377.43 g/mol
LogP3.67
Rot. Bonds10

About [(2R)-3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate

[(2R)-3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate (PubChem CID 93164824) has the molecular formula C21H25F2NO3 and a molecular weight of 377.43 g/mol. Its IUPAC name is [(2R)-3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate.

Molecular Properties

Compound Name[(2R)-3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate
PubChem CID93164824
Molecular FormulaC21H25F2NO3
Molecular Weight377.43 g/mol
Exact Mass377.18
IUPAC Name[(2R)-3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OC[C@H](O)CN(Cc1ccccc1)Cc1ccc(F)cc1F
InChIInChI=1S/C21H25F2NO3/c1-2-6-21(26)27-15-19(25)14-24(12-16-7-4-3-5-8-16)13-17-9-10-18(22)11-20(17)23/h3-5,7-11,19,25H,2,6,12-15H2,1H3/t19-/m1/s1
InChIKeyPUKZNQVXFFUGSE-LJQANCHMSA-N
XLogP3.67
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(Dibenzylamino)-3-[(2-ethylhexyl)oxy]propan-2-ol
CID 155765665
Ethyl 3-(dibenzylamino)-2,2-difluoropropanoate
CID 11256065
N-Benzyl-N-(2-hydroxy-3-methacryloyloxypropyl)glycine
CID 127771
Methyl 4-(cinnamyl(4-fluorobenzyl)amino)butanoate
CID 122529882
1-(Cyclohex-3-en-1-ylmethoxy)-3-(dibenzylamino)propan-2-ol
CID 3152613
Ethyl 2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybutanoate
CID 90725527
3-[(2,4-Difluorobenzyl)(2-methoxyethyl)amino]-2-hydroxypropyl butyrate
CID 24713208
[3-(Tert-butoxy)-2-hydroxypropyl][(2-fluorophenyl)methyl](3-methoxypropyl)amine
CID 24713352
1-[(4-Fluorophenyl)methyl-(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 24713376
1-[(4-Fluorophenyl)methyl-(3-methylbutyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 24713379
[(2,4-Difluorophenyl)methyl][2-hydroxy-3-(prop-2-EN-1-yloxy)propyl](2-methoxyethyl)amine
CID 24713479
1-[(2,4-Difluorobenzyl)(3-methoxypropyl)amino]-5-hexen-2-ol
CID 24713480

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate?
The IUPAC name of [(2R)-3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate (CID 93164824) is [(2R)-3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate.
What is the SMILES notation for [(2R)-3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate?
The canonical SMILES for [(2R)-3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate is CCCC(=O)OC[C@H](O)CN(Cc1ccccc1)Cc1ccc(F)cc1F.
What is the InChIKey of [(2R)-3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate?
The InChIKey is PUKZNQVXFFUGSE-LJQANCHMSA-N. The full InChI is InChI=1S/C21H25F2NO3/c1-2-6-21(26)27-15-19(25)14-24(12-16-7-4-3-5-8-16)13-17-9-10-18(22)11-20(17)23/h3-5,7-11,19,25H,2,6,12-15H2,1H3/t19-/m1/s1.
What are the key properties of [(2R)-3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate?
[(2R)-3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate has a molecular weight of 377.43 g/mol, XLogP of 3.67, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate is sourced from PubChem (CID 93164824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).