tert-butyl (3S)-3-[3-[(3-hydroxy-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate

C18H28N2O4 — CID 97172035

IUPACtert-butyl (3S)-3-[3-[(3-hydroxy-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](CCCOc2ncccc2O)C1
InChIInChI=1S/C18H28N2O4/c1-18(2,3)24-17(22)20-11-5-7-14(13-20)8-6-12-23-16-15(21)9-4-10-19-16/h4,9-10,14,21H,5-8,11-13H2,1-3H3/t14-/m0/s1
InChIKeyCFCJGGYKPFPQBO-AWEZNQCLSA-N
MW336.43 g/mol
LogP3.59
Rot. Bonds5

About tert-butyl (3S)-3-[3-[(3-hydroxy-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[3-[(3-hydroxy-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate (PubChem CID 97172035) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is tert-butyl (3S)-3-[3-[(3-hydroxy-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[3-[(3-hydroxy-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate
PubChem CID97172035
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Nametert-butyl (3S)-3-[3-[(3-hydroxy-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](CCCOc2ncccc2O)C1
InChIInChI=1S/C18H28N2O4/c1-18(2,3)24-17(22)20-11-5-7-14(13-20)8-6-12-23-16-15(21)9-4-10-19-16/h4,9-10,14,21H,5-8,11-13H2,1-3H3/t14-/m0/s1
InChIKeyCFCJGGYKPFPQBO-AWEZNQCLSA-N
XLogP3.59
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[2-[(3-hydroxy-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 71631062
tert-butyl 3-(3-pyridin-2-yloxypropyl)piperidine-1-carboxylate
CID 71631003
tert-butyl (3R)-3-[3-(3-ethoxyquinoxalin-2-yl)oxypropyl]piperidine-1-carboxylate
CID 97177775
tert-butyl (3S)-3-(2-pyrimidin-2-yloxyethyl)piperidine-1-carboxylate
CID 97172143
tert-butyl (3S)-3-[3-(1H-imidazo[4,5-b]pyridin-2-yloxy)propyl]piperidine-1-carboxylate
CID 97172067
tert-butyl (3R)-3-[(3-hydroxy-2-pyridinyl)oxy]piperidine-1-carboxylate
CID 71630690
tert-butyl (3S)-3-[3-(2-chloropyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate
CID 97172013
tert-butyl 3-[[(3-hydroxy-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 71631128
tert-butyl (3S)-3-[3-(5-chloropyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate
CID 97172021
tert-butyl 3-[3-[3-(cyclopropylamino)quinoxalin-2-yl]oxypropyl]piperidine-1-carboxylate
CID 71631018
tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate
CID 129390877
tert-butyl (3R)-3-[2-(2-oxo-2-pyridin-2-ylethoxy)ethyl]piperidine-1-carboxylate
CID 97172184

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[3-[(3-hydroxy-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[3-[(3-hydroxy-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate (CID 97172035) is tert-butyl (3S)-3-[3-[(3-hydroxy-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[3-[(3-hydroxy-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[3-[(3-hydroxy-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](CCCOc2ncccc2O)C1.
What is the InChIKey of tert-butyl (3S)-3-[3-[(3-hydroxy-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate?
The InChIKey is CFCJGGYKPFPQBO-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-18(2,3)24-17(22)20-11-5-7-14(13-20)8-6-12-23-16-15(21)9-4-10-19-16/h4,9-10,14,21H,5-8,11-13H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[3-[(3-hydroxy-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[3-[(3-hydroxy-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate has a molecular weight of 336.43 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[3-[(3-hydroxy-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 97172035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).