tert-butyl N-[(3S)-1-(5-bromo-4-methyl-2-pyridinyl)piperidin-3-yl]carbamate

C16H24BrN3O2 — CID 169408080

IUPACtert-butyl N-[(3S)-1-(5-bromo-4-methyl-2-pyridinyl)piperidin-3-yl]carbamate
SMILESCc1cc(N2CCC[C@H](NC(=O)OC(C)(C)C)C2)ncc1Br
InChIInChI=1S/C16H24BrN3O2/c1-11-8-14(18-9-13(11)17)20-7-5-6-12(10-20)19-15(21)22-16(2,3)4/h8-9,12H,5-7,10H2,1-4H3,(H,19,21)/t12-/m0/s1
InChIKeyJEFOBOPJURHPCG-LBPRGKRZSA-N
MW370.29 g/mol
LogP3.65
Rot. Bonds2

About tert-butyl N-[(3S)-1-(5-bromo-4-methyl-2-pyridinyl)piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-(5-bromo-4-methyl-2-pyridinyl)piperidin-3-yl]carbamate (PubChem CID 169408080) has the molecular formula C16H24BrN3O2 and a molecular weight of 370.29 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(5-bromo-4-methyl-2-pyridinyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(5-bromo-4-methyl-2-pyridinyl)piperidin-3-yl]carbamate
PubChem CID169408080
Molecular FormulaC16H24BrN3O2
Molecular Weight370.29 g/mol
Exact Mass369.11
IUPAC Nametert-butyl N-[(3S)-1-(5-bromo-4-methyl-2-pyridinyl)piperidin-3-yl]carbamate
SMILESCc1cc(N2CCC[C@H](NC(=O)OC(C)(C)C)C2)ncc1Br
InChIInChI=1S/C16H24BrN3O2/c1-11-8-14(18-9-13(11)17)20-7-5-6-12(10-20)19-15(21)22-16(2,3)4/h8-9,12H,5-7,10H2,1-4H3,(H,19,21)/t12-/m0/s1
InChIKeyJEFOBOPJURHPCG-LBPRGKRZSA-N
XLogP3.65
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(3R)-1-(5-bromo-4-methyl-2-pyridinyl)piperidin-3-yl]carbamate
CID 169408081
[(3S)-1-(5-bromo-4-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamic acid
CID 135345504
tert-butyl N-[1-(6-tert-butylpyrimidin-4-yl)piperidin-3-yl]carbamate
CID 126849999
tert-butyl N-[1-(4-amino-2-pyridinyl)piperidin-3-yl]carbamate
CID 91811841
2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid
CID 95735597
tert-butyl N-[(3S)-1-(6-bromo-2-pyridinyl)piperidin-3-yl]carbamate
CID 86318359
tert-butyl N-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 86331531
tert-butyl N-[(3R)-1-(5-chloropyrimidin-2-yl)piperidin-3-yl]carbamate
CID 86329478
tert-butyl N-[1-(6-methyl-2-pyridinyl)piperidin-3-yl]carbamate
CID 133482310
tert-butyl N-[1-[6-(difluoromethyl)pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 126850026
tert-butyl N-[(3S)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 71634683
tert-butyl N-[(3R)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 71634685

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(5-bromo-4-methyl-2-pyridinyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(5-bromo-4-methyl-2-pyridinyl)piperidin-3-yl]carbamate (CID 169408080) is tert-butyl N-[(3S)-1-(5-bromo-4-methyl-2-pyridinyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(5-bromo-4-methyl-2-pyridinyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(5-bromo-4-methyl-2-pyridinyl)piperidin-3-yl]carbamate is Cc1cc(N2CCC[C@H](NC(=O)OC(C)(C)C)C2)ncc1Br.
What is the InChIKey of tert-butyl N-[(3S)-1-(5-bromo-4-methyl-2-pyridinyl)piperidin-3-yl]carbamate?
The InChIKey is JEFOBOPJURHPCG-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H24BrN3O2/c1-11-8-14(18-9-13(11)17)20-7-5-6-12(10-20)19-15(21)22-16(2,3)4/h8-9,12H,5-7,10H2,1-4H3,(H,19,21)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(5-bromo-4-methyl-2-pyridinyl)piperidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-(5-bromo-4-methyl-2-pyridinyl)piperidin-3-yl]carbamate has a molecular weight of 370.29 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-(5-bromo-4-methyl-2-pyridinyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 169408080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).