tert-butyl (3S)-3-[(5-bromo-2-pyridinyl)oxymethyl]piperidine-1-carboxylate

C16H23BrN2O3 — CID 86334008

IUPACtert-butyl (3S)-3-[(5-bromo-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](COc2ccc(Br)cn2)C1
InChIInChI=1S/C16H23BrN2O3/c1-16(2,3)22-15(20)19-8-4-5-12(10-19)11-21-14-7-6-13(17)9-18-14/h6-7,9,12H,4-5,8,10-11H2,1-3H3/t12-/m0/s1
InChIKeyFGOFVVVQMWCWPY-LBPRGKRZSA-N
MW371.28 g/mol
LogP3.87
Rot. Bonds3

About tert-butyl (3S)-3-[(5-bromo-2-pyridinyl)oxymethyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[(5-bromo-2-pyridinyl)oxymethyl]piperidine-1-carboxylate (PubChem CID 86334008) has the molecular formula C16H23BrN2O3 and a molecular weight of 371.28 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(5-bromo-2-pyridinyl)oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(5-bromo-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
PubChem CID86334008
Molecular FormulaC16H23BrN2O3
Molecular Weight371.28 g/mol
Exact Mass370.09
IUPAC Nametert-butyl (3S)-3-[(5-bromo-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](COc2ccc(Br)cn2)C1
InChIInChI=1S/C16H23BrN2O3/c1-16(2,3)22-15(20)19-8-4-5-12(10-19)11-21-14-7-6-13(17)9-18-14/h6-7,9,12H,4-5,8,10-11H2,1-3H3/t12-/m0/s1
InChIKeyFGOFVVVQMWCWPY-LBPRGKRZSA-N
XLogP3.87
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-3-[(5-methyl-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 86317858
tert-butyl (3S)-3-[(5-amino-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 127264139
tert-butyl 3-[(5-bromopyrazin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 167713477
tert-butyl (2S)-2-[(5-bromo-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 97172833
tert-butyl 3-[(5-amino-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 118278679
tert-butyl (3S)-3-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 97172386
tert-butyl (3R)-3-[2-[(5-methyl-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 97176758
tert-butyl 3-[[(6-methoxy-3-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 103759143
tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853
tert-butyl 2-[(5-bromo-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 71631757
tert-butyl (3S)-3-[(6-bromo-3-pyridinyl)methoxymethyl]piperidine-1-carboxylate
CID 97172458
tert-butyl (3R)-3-[(6-bromo-3-pyridinyl)methoxymethyl]piperidine-1-carboxylate
CID 97172459

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(5-bromo-2-pyridinyl)oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(5-bromo-2-pyridinyl)oxymethyl]piperidine-1-carboxylate (CID 86334008) is tert-butyl (3S)-3-[(5-bromo-2-pyridinyl)oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(5-bromo-2-pyridinyl)oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(5-bromo-2-pyridinyl)oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](COc2ccc(Br)cn2)C1.
What is the InChIKey of tert-butyl (3S)-3-[(5-bromo-2-pyridinyl)oxymethyl]piperidine-1-carboxylate?
The InChIKey is FGOFVVVQMWCWPY-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23BrN2O3/c1-16(2,3)22-15(20)19-8-4-5-12(10-19)11-21-14-7-6-13(17)9-18-14/h6-7,9,12H,4-5,8,10-11H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(5-bromo-2-pyridinyl)oxymethyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(5-bromo-2-pyridinyl)oxymethyl]piperidine-1-carboxylate has a molecular weight of 371.28 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(5-bromo-2-pyridinyl)oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 86334008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).