tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]carbamate

C17H24BrFN2O2 — CID 60512993

IUPACtert-butyl N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2ccc(Br)cc2F)CC1
InChIInChI=1S/C17H24BrFN2O2/c1-17(2,3)23-16(22)20-14-6-8-21(9-7-14)11-12-4-5-13(18)10-15(12)19/h4-5,10,14H,6-9,11H2,1-3H3,(H,20,22)
InChIKeySWKUKCYMJILXTB-UHFFFAOYSA-N
MW387.29 g/mol
LogP4.08
Rot. Bonds3

About tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]carbamate (PubChem CID 60512993) has the molecular formula C17H24BrFN2O2 and a molecular weight of 387.29 g/mol. Its IUPAC name is tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]carbamate
PubChem CID60512993
Molecular FormulaC17H24BrFN2O2
Molecular Weight387.29 g/mol
Exact Mass386.10
IUPAC Nametert-butyl N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2ccc(Br)cc2F)CC1
InChIInChI=1S/C17H24BrFN2O2/c1-17(2,3)23-16(22)20-14-6-8-21(9-7-14)11-12-4-5-13(18)10-15(12)19/h4-5,10,14H,6-9,11H2,1-3H3,(H,20,22)
InChIKeySWKUKCYMJILXTB-UHFFFAOYSA-N
XLogP4.08
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.29
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[1-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]carbamate
CID 170453843
tert-butyl N-[4-[(4-bromo-2-fluorophenyl)methoxycarbonylamino]cyclohexyl]carbamate
CID 154997780
3-fluoro-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoic acid
CID 134548411
N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]cyclopropanecarboxamide
CID 46444939
tert-butyl N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]carbamate
CID 22182435
tert-butyl N-[1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
CID 134576469
methyl 4-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
CID 169422599
tert-butyl N-[1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
CID 158272872
tert-butyl N-[1-[(5-fluorothiophen-2-yl)methyl]piperidin-4-yl]carbamate
CID 50896527
tert-butyl N-[1-[(2-bromo-4-pyridinyl)methyl]piperidin-4-yl]carbamate
CID 71632186
tert-butyl N-[1-[(2-bromophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994003
tert-butyl N-[1-[2-(4-bromophenyl)acetyl]piperidin-4-yl]carbamate
CID 55868751

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]carbamate (CID 60512993) is tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(Cc2ccc(Br)cc2F)CC1.
What is the InChIKey of tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]carbamate?
The InChIKey is SWKUKCYMJILXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrFN2O2/c1-17(2,3)23-16(22)20-14-6-8-21(9-7-14)11-12-4-5-13(18)10-15(12)19/h4-5,10,14H,6-9,11H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]carbamate has a molecular weight of 387.29 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 60512993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).