tert-butyl 3-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate

C17H23BrFNO3 — CID 104928486

IUPACtert-butyl 3-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)C(Cc2ccc(F)c(Br)c2)C1
InChIInChI=1S/C17H23BrFNO3/c1-17(2,3)23-16(22)20-7-6-15(21)12(10-20)8-11-4-5-14(19)13(18)9-11/h4-5,9,12,15,21H,6-8,10H2,1-3H3
InChIKeyBRIKTUTWNWBGGB-UHFFFAOYSA-N
MW388.28 g/mol
LogP3.75
Rot. Bonds2

About tert-butyl 3-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate

tert-butyl 3-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 104928486) has the molecular formula C17H23BrFNO3 and a molecular weight of 388.28 g/mol. Its IUPAC name is tert-butyl 3-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID104928486
Molecular FormulaC17H23BrFNO3
Molecular Weight388.28 g/mol
Exact Mass387.08
IUPAC Nametert-butyl 3-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)C(Cc2ccc(F)c(Br)c2)C1
InChIInChI=1S/C17H23BrFNO3/c1-17(2,3)23-16(22)20-7-6-15(21)12(10-20)8-11-4-5-14(19)13(18)9-11/h4-5,9,12,15,21H,6-8,10H2,1-3H3
InChIKeyBRIKTUTWNWBGGB-UHFFFAOYSA-N
XLogP3.75
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.28
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[(2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 104928512
tert-butyl (2S,3S)-3-amino-2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 137461473
tert-butyl (3S,4R)-4-amino-3-[(3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 123134884
tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 71006943
tert-butyl (3R)-3-[(2S)-1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-(3-bromo-4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 178180648
tert-butyl 4-(3,4-difluorophenyl)-3-hydroxypiperidine-1-carboxylate
CID 54596037
tert-butyl (3R,4S)-4-benzyl-3-fluoropiperidine-1-carboxylate
CID 129389302
tert-butyl 4-hydroxy-3-(3-methylbutyl)piperidine-1-carboxylate
CID 114451997
tert-butyl 3-butyl-4-hydroxypiperidine-1-carboxylate
CID 114452023
tert-butyl 3-[2-(3-chloro-4-fluorophenyl)acetyl]pyrrolidine-1-carboxylate
CID 107092124
tert-butyl 4-(3-bromo-4-fluoroanilino)azepane-1-carboxylate
CID 104775969
tert-butyl (3S,4R)-4-[(6-chloro-3-pyridinyl)methyl]-3-hydroxypiperidine-1-carboxylate
CID 175662196

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate (CID 104928486) is tert-butyl 3-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)C(Cc2ccc(F)c(Br)c2)C1.
What is the InChIKey of tert-butyl 3-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is BRIKTUTWNWBGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrFNO3/c1-17(2,3)23-16(22)20-7-6-15(21)12(10-20)8-11-4-5-14(19)13(18)9-11/h4-5,9,12,15,21H,6-8,10H2,1-3H3.
What are the key properties of tert-butyl 3-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate?
tert-butyl 3-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 388.28 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 104928486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).