tert-butyl 3-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]butanoate

C16H23F2NO3 — CID 110013396

IUPACtert-butyl 3-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]butanoate
SMILESCC(CC(=O)OC(C)(C)C)NCC(O)c1c(F)cccc1F
InChIInChI=1S/C16H23F2NO3/c1-10(8-14(21)22-16(2,3)4)19-9-13(20)15-11(17)6-5-7-12(15)18/h5-7,10,13,19-20H,8-9H2,1-4H3
InChIKeyZFPJHESZVHIAOB-UHFFFAOYSA-N
MW315.36 g/mol
LogP2.71
Rot. Bonds6

About tert-butyl 3-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]butanoate

tert-butyl 3-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]butanoate (PubChem CID 110013396) has the molecular formula C16H23F2NO3 and a molecular weight of 315.36 g/mol. Its IUPAC name is tert-butyl 3-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl 3-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]butanoate
PubChem CID110013396
Molecular FormulaC16H23F2NO3
Molecular Weight315.36 g/mol
Exact Mass315.16
IUPAC Nametert-butyl 3-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]butanoate
SMILESCC(CC(=O)OC(C)(C)C)NCC(O)c1c(F)cccc1F
InChIInChI=1S/C16H23F2NO3/c1-10(8-14(21)22-16(2,3)4)19-9-13(20)15-11(17)6-5-7-12(15)18/h5-7,10,13,19-20H,8-9H2,1-4H3
InChIKeyZFPJHESZVHIAOB-UHFFFAOYSA-N
XLogP2.71
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]butanoate
CID 110013393
tert-butyl (3S)-3-amino-3-(2,6-difluorophenyl)propanoate
CID 155971124
tert-butyl 3-[(2-hydroxy-3,3-dimethylbutyl)amino]butanoate
CID 110012218
1-(2,6-difluorophenyl)-2-(4-methoxybutan-2-ylamino)ethanol
CID 64603633
1-(2,6-difluorophenyl)-2-[[(1R)-1-phenylethyl]amino]ethanol
CID 78953069
1-(2,6-difluorophenyl)-2-[1-(2-fluorophenyl)ethylamino]ethanol
CID 60979791
1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-(2-methoxy-2-methylpropyl)urea
CID 111482933
2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]acetic acid
CID 87341796
2-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-N-propan-2-ylacetamide
CID 54938590
2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-1-(2,6-difluorophenyl)ethanol
CID 81356349
tert-butyl 3-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]butanoate
CID 110012268
tert-butyl N-[2-[1-(2,6-difluorophenyl)ethylamino]butyl]carbamate
CID 107251177

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]butanoate?
The IUPAC name of tert-butyl 3-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]butanoate (CID 110013396) is tert-butyl 3-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]butanoate.
What is the SMILES notation for tert-butyl 3-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]butanoate?
The canonical SMILES for tert-butyl 3-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]butanoate is CC(CC(=O)OC(C)(C)C)NCC(O)c1c(F)cccc1F.
What is the InChIKey of tert-butyl 3-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]butanoate?
The InChIKey is ZFPJHESZVHIAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NO3/c1-10(8-14(21)22-16(2,3)4)19-9-13(20)15-11(17)6-5-7-12(15)18/h5-7,10,13,19-20H,8-9H2,1-4H3.
What are the key properties of tert-butyl 3-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]butanoate?
tert-butyl 3-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]butanoate has a molecular weight of 315.36 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]butanoate is sourced from PubChem (CID 110013396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).