tert-butyl N-[(3S)-1-(6-bromo-2-pyridinyl)piperidin-3-yl]carbamate

C15H22BrN3O2 — CID 86318359

IUPACtert-butyl N-[(3S)-1-(6-bromo-2-pyridinyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2cccc(Br)n2)C1
InChIInChI=1S/C15H22BrN3O2/c1-15(2,3)21-14(20)17-11-6-5-9-19(10-11)13-8-4-7-12(16)18-13/h4,7-8,11H,5-6,9-10H2,1-3H3,(H,17,20)/t11-/m0/s1
InChIKeyOEUOEPOCBIWMOJ-NSHDSACASA-N
MW356.26 g/mol
LogP3.34
Rot. Bonds2

About tert-butyl N-[(3S)-1-(6-bromo-2-pyridinyl)piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-(6-bromo-2-pyridinyl)piperidin-3-yl]carbamate (PubChem CID 86318359) has the molecular formula C15H22BrN3O2 and a molecular weight of 356.26 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(6-bromo-2-pyridinyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(6-bromo-2-pyridinyl)piperidin-3-yl]carbamate
PubChem CID86318359
Molecular FormulaC15H22BrN3O2
Molecular Weight356.26 g/mol
Exact Mass355.09
IUPAC Nametert-butyl N-[(3S)-1-(6-bromo-2-pyridinyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2cccc(Br)n2)C1
InChIInChI=1S/C15H22BrN3O2/c1-15(2,3)21-14(20)17-11-6-5-9-19(10-11)13-8-4-7-12(16)18-13/h4,7-8,11H,5-6,9-10H2,1-3H3,(H,17,20)/t11-/m0/s1
InChIKeyOEUOEPOCBIWMOJ-NSHDSACASA-N
XLogP3.34
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(6-methyl-2-pyridinyl)piperidin-3-yl]carbamate
CID 133482310
tert-butyl N-[(3S)-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]carbamate
CID 86329125
tert-butyl N-[(3S)-1-(5-bromo-4-methyl-2-pyridinyl)piperidin-3-yl]carbamate
CID 169408080
tert-butyl N-[(3R)-1-(5-bromo-4-methyl-2-pyridinyl)piperidin-3-yl]carbamate
CID 169408081
tert-butyl N-[(3S)-1-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]piperidin-3-yl]carbamate
CID 86707103
tert-butyl N-[1-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperidin-3-yl]carbamate
CID 87669835
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-[(3R)-1-(2-bromo-6-formylphenyl)piperidin-3-yl]carbamate
CID 58423167
tert-butyl N-[(3R)-1-(4-methoxypyrimidin-2-yl)piperidin-3-yl]carbamate
CID 97007663
tert-butyl N-[(3R)-1-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]carbamate
CID 51037340
tert-butyl N-[1-(6-tert-butylpyrimidin-4-yl)piperidin-3-yl]carbamate
CID 126849999

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(6-bromo-2-pyridinyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(6-bromo-2-pyridinyl)piperidin-3-yl]carbamate (CID 86318359) is tert-butyl N-[(3S)-1-(6-bromo-2-pyridinyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(6-bromo-2-pyridinyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(6-bromo-2-pyridinyl)piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCN(c2cccc(Br)n2)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-(6-bromo-2-pyridinyl)piperidin-3-yl]carbamate?
The InChIKey is OEUOEPOCBIWMOJ-NSHDSACASA-N. The full InChI is InChI=1S/C15H22BrN3O2/c1-15(2,3)21-14(20)17-11-6-5-9-19(10-11)13-8-4-7-12(16)18-13/h4,7-8,11H,5-6,9-10H2,1-3H3,(H,17,20)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(6-bromo-2-pyridinyl)piperidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-(6-bromo-2-pyridinyl)piperidin-3-yl]carbamate has a molecular weight of 356.26 g/mol, XLogP of 3.34, 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-(6-bromo-2-pyridinyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 86318359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).