tert-butyl (3S)-3-[(6-bromo-3-pyridinyl)methoxymethyl]piperidine-1-carboxylate

C17H25BrN2O3 — CID 97172458

IUPACtert-butyl (3S)-3-[(6-bromo-3-pyridinyl)methoxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](COCc2ccc(Br)nc2)C1
InChIInChI=1S/C17H25BrN2O3/c1-17(2,3)23-16(21)20-8-4-5-14(10-20)12-22-11-13-6-7-15(18)19-9-13/h6-7,9,14H,4-5,8,10-12H2,1-3H3/t14-/m0/s1
InChIKeyQYMAXPGBLUTMHT-AWEZNQCLSA-N
MW385.30 g/mol
LogP4.01
Rot. Bonds4

About tert-butyl (3S)-3-[(6-bromo-3-pyridinyl)methoxymethyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[(6-bromo-3-pyridinyl)methoxymethyl]piperidine-1-carboxylate (PubChem CID 97172458) has the molecular formula C17H25BrN2O3 and a molecular weight of 385.30 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(6-bromo-3-pyridinyl)methoxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(6-bromo-3-pyridinyl)methoxymethyl]piperidine-1-carboxylate
PubChem CID97172458
Molecular FormulaC17H25BrN2O3
Molecular Weight385.30 g/mol
Exact Mass384.10
IUPAC Nametert-butyl (3S)-3-[(6-bromo-3-pyridinyl)methoxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](COCc2ccc(Br)nc2)C1
InChIInChI=1S/C17H25BrN2O3/c1-17(2,3)23-16(21)20-8-4-5-14(10-20)12-22-11-13-6-7-15(18)19-9-13/h6-7,9,14H,4-5,8,10-12H2,1-3H3/t14-/m0/s1
InChIKeyQYMAXPGBLUTMHT-AWEZNQCLSA-N
XLogP4.01
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.30
LogP ≤ 54.01
H-Bond Donors ≤ 50
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 (3R)-3-[(6-bromo-3-pyridinyl)methoxymethyl]piperidine-1-carboxylate
CID 97172459
tert-butyl 3-[(6-bromo-3-pyridinyl)methylamino]piperidine-1-carboxylate
CID 71630851
tert-butyl 3-[(5-bromopyrazin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 167713477
tert-butyl (3R)-3-[3-[(6-chloro-3-pyridinyl)methoxy]propyl]piperidine-1-carboxylate
CID 97172086
tert-butyl (3S)-3-[(5-bromo-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 86334008
tert-butyl (3S)-3-(pyridin-4-ylmethoxymethyl)pyrrolidine-1-carboxylate
CID 97171377
tert-butyl 3-[[4-(hydroxymethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 155887414
tert-butyl 3-[(2-methylpropan-2-yl)oxymethyl]piperidine-1-carboxylate
CID 118163740
tert-butyl (3S)-3-[2-(pyridin-3-ylmethoxy)ethyl]piperidine-1-carboxylate
CID 97172197
tert-butyl (3S)-3-[(5-methyl-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 86317858
tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853
tert-butyl 3-[[2-(furan-2-yl)-2-oxoethoxy]methyl]piperidine-1-carboxylate
CID 71631225

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(6-bromo-3-pyridinyl)methoxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(6-bromo-3-pyridinyl)methoxymethyl]piperidine-1-carboxylate (CID 97172458) is tert-butyl (3S)-3-[(6-bromo-3-pyridinyl)methoxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(6-bromo-3-pyridinyl)methoxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(6-bromo-3-pyridinyl)methoxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](COCc2ccc(Br)nc2)C1.
What is the InChIKey of tert-butyl (3S)-3-[(6-bromo-3-pyridinyl)methoxymethyl]piperidine-1-carboxylate?
The InChIKey is QYMAXPGBLUTMHT-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25BrN2O3/c1-17(2,3)23-16(21)20-8-4-5-14(10-20)12-22-11-13-6-7-15(18)19-9-13/h6-7,9,14H,4-5,8,10-12H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(6-bromo-3-pyridinyl)methoxymethyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(6-bromo-3-pyridinyl)methoxymethyl]piperidine-1-carboxylate has a molecular weight of 385.30 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(6-bromo-3-pyridinyl)methoxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 97172458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).