tert-butyl (2R)-2-[2-[(2-bromo-4-pyridinyl)methoxy]ethyl]piperidine-1-carboxylate

C18H27BrN2O3 — CID 97173376

IUPACtert-butyl (2R)-2-[2-[(2-bromo-4-pyridinyl)methoxy]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@@H]1CCOCc1ccnc(Br)c1
InChIInChI=1S/C18H27BrN2O3/c1-18(2,3)24-17(22)21-10-5-4-6-15(21)8-11-23-13-14-7-9-20-16(19)12-14/h7,9,12,15H,4-6,8,10-11,13H2,1-3H3/t15-/m1/s1
InChIKeyNEYXJOAFWSYQGW-OAHLLOKOSA-N
MW399.33 g/mol
LogP4.54
Rot. Bonds5

About tert-butyl (2R)-2-[2-[(2-bromo-4-pyridinyl)methoxy]ethyl]piperidine-1-carboxylate

tert-butyl (2R)-2-[2-[(2-bromo-4-pyridinyl)methoxy]ethyl]piperidine-1-carboxylate (PubChem CID 97173376) has the molecular formula C18H27BrN2O3 and a molecular weight of 399.33 g/mol. Its IUPAC name is tert-butyl (2R)-2-[2-[(2-bromo-4-pyridinyl)methoxy]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[2-[(2-bromo-4-pyridinyl)methoxy]ethyl]piperidine-1-carboxylate
PubChem CID97173376
Molecular FormulaC18H27BrN2O3
Molecular Weight399.33 g/mol
Exact Mass398.12
IUPAC Nametert-butyl (2R)-2-[2-[(2-bromo-4-pyridinyl)methoxy]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@@H]1CCOCc1ccnc(Br)c1
InChIInChI=1S/C18H27BrN2O3/c1-18(2,3)24-17(22)21-10-5-4-6-15(21)8-11-23-13-14-7-9-20-16(19)12-14/h7,9,12,15H,4-6,8,10-11,13H2,1-3H3/t15-/m1/s1
InChIKeyNEYXJOAFWSYQGW-OAHLLOKOSA-N
XLogP4.54
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-[[(2-bromo-4-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97172784
tert-butyl 2-[2-(pyridin-3-ylmethoxy)ethyl]piperidine-1-carboxylate
CID 71631648
tert-butyl (2R)-2-[2-(2-chloropyrimidin-4-yl)oxyethyl]piperidine-1-carboxylate
CID 97173304
tert-butyl (2R)-2-[2-(4-chloropyrimidin-2-yl)oxyethyl]piperidine-1-carboxylate
CID 97173318
tert-butyl (2S)-2-[3-[(3-chloropyrazin-2-yl)methoxy]propyl]piperidine-1-carboxylate
CID 97173295
tert-butyl (2R)-2-[2-(3-methylpyrazin-2-yl)oxyethyl]piperidine-1-carboxylate
CID 97176860
tert-butyl 2-[2-(3-methylpyrazin-2-yl)oxyethyl]piperidine-1-carboxylate
CID 71634825
tert-butyl 2-[2-(5-bromopyrazin-2-yl)ethyl]piperidine-1-carboxylate
CID 66509380
tert-butyl 2-[2-(4-bromophenyl)ethyl]pyrrolidine-1-carboxylate
CID 58185539
tert-butyl (2R)-2-[3-(4-methylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate
CID 97176826
benzyl (2R)-2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperidine-1-carboxylate
CID 129385196
tert-butyl (2R)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate
CID 86327071

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[2-[(2-bromo-4-pyridinyl)methoxy]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[2-[(2-bromo-4-pyridinyl)methoxy]ethyl]piperidine-1-carboxylate (CID 97173376) is tert-butyl (2R)-2-[2-[(2-bromo-4-pyridinyl)methoxy]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[2-[(2-bromo-4-pyridinyl)methoxy]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[2-[(2-bromo-4-pyridinyl)methoxy]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@@H]1CCOCc1ccnc(Br)c1.
What is the InChIKey of tert-butyl (2R)-2-[2-[(2-bromo-4-pyridinyl)methoxy]ethyl]piperidine-1-carboxylate?
The InChIKey is NEYXJOAFWSYQGW-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H27BrN2O3/c1-18(2,3)24-17(22)21-10-5-4-6-15(21)8-11-23-13-14-7-9-20-16(19)12-14/h7,9,12,15H,4-6,8,10-11,13H2,1-3H3/t15-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[2-[(2-bromo-4-pyridinyl)methoxy]ethyl]piperidine-1-carboxylate?
tert-butyl (2R)-2-[2-[(2-bromo-4-pyridinyl)methoxy]ethyl]piperidine-1-carboxylate has a molecular weight of 399.33 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[2-[(2-bromo-4-pyridinyl)methoxy]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 97173376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).