tert-butyl 4-[[2-(4-bromo-2-fluoro-5-methylphenoxy)-4-hydroxybutanoyl]amino]piperidine-1-carboxylate

C21H30BrFN2O5 — CID 67469701

IUPACtert-butyl 4-[[2-(4-bromo-2-fluoro-5-methylphenoxy)-4-hydroxybutanoyl]amino]piperidine-1-carboxylate
SMILESCc1cc(OC(CCO)C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)c(F)cc1Br
InChIInChI=1S/C21H30BrFN2O5/c1-13-11-18(16(23)12-15(13)22)29-17(7-10-26)19(27)24-14-5-8-25(9-6-14)20(28)30-21(2,3)4/h11-12,14,17,26H,5-10H2,1-4H3,(H,24,27)
InChIKeyFYENSWMKQYKEIG-UHFFFAOYSA-N
MW489.38 g/mol
LogP3.54
Rot. Bonds6

About tert-butyl 4-[[2-(4-bromo-2-fluoro-5-methylphenoxy)-4-hydroxybutanoyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[2-(4-bromo-2-fluoro-5-methylphenoxy)-4-hydroxybutanoyl]amino]piperidine-1-carboxylate (PubChem CID 67469701) has the molecular formula C21H30BrFN2O5 and a molecular weight of 489.38 g/mol. Its IUPAC name is tert-butyl 4-[[2-(4-bromo-2-fluoro-5-methylphenoxy)-4-hydroxybutanoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(4-bromo-2-fluoro-5-methylphenoxy)-4-hydroxybutanoyl]amino]piperidine-1-carboxylate
PubChem CID67469701
Molecular FormulaC21H30BrFN2O5
Molecular Weight489.38 g/mol
Exact Mass488.13
IUPAC Nametert-butyl 4-[[2-(4-bromo-2-fluoro-5-methylphenoxy)-4-hydroxybutanoyl]amino]piperidine-1-carboxylate
SMILESCc1cc(OC(CCO)C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)c(F)cc1Br
InChIInChI=1S/C21H30BrFN2O5/c1-13-11-18(16(23)12-15(13)22)29-17(7-10-26)19(27)24-14-5-8-25(9-6-14)20(28)30-21(2,3)4/h11-12,14,17,26H,5-10H2,1-4H3,(H,24,27)
InChIKeyFYENSWMKQYKEIG-UHFFFAOYSA-N
XLogP3.54
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.38
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[2-(4-bromo-2-fluoro-5-methylphenoxy)-4-hydroxybutanoyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(3S)-3-(4-bromo-2-fluoro-5-methylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 86688115
tert-butyl 4-(4-hydroxybutan-2-ylamino)piperidine-1-carboxylate
CID 79692176
tert-butyl 4-[[4-bromo-2-(difluoromethoxy)benzoyl]amino]piperidine-1-carboxylate
CID 170995670
tert-butyl 4-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]piperidine-1-carboxylate
CID 54485837
tert-butyl 4-(4-amino-1-fluorobutan-2-yl)piperidine-1-carboxylate
CID 115050841
tert-butyl 4-(3-bromo-4-fluoroanilino)azepane-1-carboxylate
CID 104775969
tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate
CID 68671753
tert-butyl (3R)-3-[(4-amino-2-fluorobenzoyl)amino]pyrrolidine-1-carboxylate
CID 122598249
tert-butyl 4-[(4-bromo-5-methylthiophen-2-yl)methylamino]piperidine-1-carboxylate
CID 107241646
tert-butyl 3-[1-(5-bromo-2-fluorophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 107239382
tert-butyl 4-[(3-fluorobenzoyl)amino]piperidine-1-carboxylate
CID 53255515
tert-butyl 4-[[2-(2,6-dimethylphenoxy)acetyl]amino]piperidine-1-carboxylate
CID 55986374

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(4-bromo-2-fluoro-5-methylphenoxy)-4-hydroxybutanoyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(4-bromo-2-fluoro-5-methylphenoxy)-4-hydroxybutanoyl]amino]piperidine-1-carboxylate (CID 67469701) is tert-butyl 4-[[2-(4-bromo-2-fluoro-5-methylphenoxy)-4-hydroxybutanoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(4-bromo-2-fluoro-5-methylphenoxy)-4-hydroxybutanoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(4-bromo-2-fluoro-5-methylphenoxy)-4-hydroxybutanoyl]amino]piperidine-1-carboxylate is Cc1cc(OC(CCO)C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)c(F)cc1Br.
What is the InChIKey of tert-butyl 4-[[2-(4-bromo-2-fluoro-5-methylphenoxy)-4-hydroxybutanoyl]amino]piperidine-1-carboxylate?
The InChIKey is FYENSWMKQYKEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BrFN2O5/c1-13-11-18(16(23)12-15(13)22)29-17(7-10-26)19(27)24-14-5-8-25(9-6-14)20(28)30-21(2,3)4/h11-12,14,17,26H,5-10H2,1-4H3,(H,24,27).
What are the key properties of tert-butyl 4-[[2-(4-bromo-2-fluoro-5-methylphenoxy)-4-hydroxybutanoyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[2-(4-bromo-2-fluoro-5-methylphenoxy)-4-hydroxybutanoyl]amino]piperidine-1-carboxylate has a molecular weight of 489.38 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(4-bromo-2-fluoro-5-methylphenoxy)-4-hydroxybutanoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 67469701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).