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

C16H24BrN3O2 — CID 97174187

IUPACtert-butyl N-[[(2S)-1-(6-bromo-2-pyridinyl)piperidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCCCN1c1cccc(Br)n1
InChIInChI=1S/C16H24BrN3O2/c1-16(2,3)22-15(21)18-11-12-7-4-5-10-20(12)14-9-6-8-13(17)19-14/h6,8-9,12H,4-5,7,10-11H2,1-3H3,(H,18,21)/t12-/m0/s1
InChIKeyMPUXWEDDQLJPKR-LBPRGKRZSA-N
MW370.29 g/mol
LogP3.73
Rot. Bonds3

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

tert-butyl N-[[(2S)-1-(6-bromo-2-pyridinyl)piperidin-2-yl]methyl]carbamate (PubChem CID 97174187) has the molecular formula C16H24BrN3O2 and a molecular weight of 370.29 g/mol. Its IUPAC name is tert-butyl N-[[(2S)-1-(6-bromo-2-pyridinyl)piperidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S)-1-(6-bromo-2-pyridinyl)piperidin-2-yl]methyl]carbamate
PubChem CID97174187
Molecular FormulaC16H24BrN3O2
Molecular Weight370.29 g/mol
Exact Mass369.11
IUPAC Nametert-butyl N-[[(2S)-1-(6-bromo-2-pyridinyl)piperidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCCCN1c1cccc(Br)n1
InChIInChI=1S/C16H24BrN3O2/c1-16(2,3)22-15(21)18-11-12-7-4-5-10-20(12)14-9-6-8-13(17)19-14/h6,8-9,12H,4-5,7,10-11H2,1-3H3,(H,18,21)/t12-/m0/s1
InChIKeyMPUXWEDDQLJPKR-LBPRGKRZSA-N
XLogP3.73
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 53.73
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-(5-bromo-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 71632208
tert-butyl N-[[1-(2-chloropyrimidin-4-yl)piperidin-2-yl]methyl]carbamate
CID 71632207
tert-butyl N-[[1-(2-amino-6-chloropyrimidin-4-yl)piperidin-2-yl]methyl]carbamate
CID 133397090
tert-butyl N-[[(2S)-1-(4-chloropyrimidin-2-yl)piperidin-2-yl]methyl]carbamate
CID 97174203
tert-butyl N-[[1-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperidin-2-yl]methyl]carbamate
CID 133421724
tert-butyl N-[[1-(3-methoxyquinoxalin-2-yl)piperidin-2-yl]methyl]carbamate
CID 71648495
tert-butyl N-[[(2S)-1-(3-ethoxyquinoxalin-2-yl)piperidin-2-yl]methyl]carbamate
CID 97177741
tert-butyl N-[[1-(5-methylquinazolin-4-yl)piperidin-2-yl]methyl]carbamate
CID 133397040
tert-butyl N-[[(2S)-1-(4-cyano-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 97174201
tert-butyl N-[[(2S)-1-(5-nitro-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 97174193
tert-butyl N-[[(2S)-1-(6-aminoquinoxalin-2-yl)piperidin-2-yl]methyl]carbamate
CID 97174229
tert-butyl N-[[1-(5-methylpyrimidin-2-yl)pyrrolidin-2-yl]methyl]carbamate
CID 133403597

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S)-1-(6-bromo-2-pyridinyl)piperidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(2S)-1-(6-bromo-2-pyridinyl)piperidin-2-yl]methyl]carbamate (CID 97174187) is tert-butyl N-[[(2S)-1-(6-bromo-2-pyridinyl)piperidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(2S)-1-(6-bromo-2-pyridinyl)piperidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(2S)-1-(6-bromo-2-pyridinyl)piperidin-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@H]1CCCCN1c1cccc(Br)n1.
What is the InChIKey of tert-butyl N-[[(2S)-1-(6-bromo-2-pyridinyl)piperidin-2-yl]methyl]carbamate?
The InChIKey is MPUXWEDDQLJPKR-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H24BrN3O2/c1-16(2,3)22-15(21)18-11-12-7-4-5-10-20(12)14-9-6-8-13(17)19-14/h6,8-9,12H,4-5,7,10-11H2,1-3H3,(H,18,21)/t12-/m0/s1.
What are the key properties of tert-butyl N-[[(2S)-1-(6-bromo-2-pyridinyl)piperidin-2-yl]methyl]carbamate?
tert-butyl N-[[(2S)-1-(6-bromo-2-pyridinyl)piperidin-2-yl]methyl]carbamate has a molecular weight of 370.29 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2S)-1-(6-bromo-2-pyridinyl)piperidin-2-yl]methyl]carbamate is sourced from PubChem (CID 97174187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).