tert-butyl (3S)-3-[2-(pyridin-3-ylmethoxy)ethyl]piperidine-1-carboxylate

C18H28N2O3 — CID 97172197

IUPACtert-butyl (3S)-3-[2-(pyridin-3-ylmethoxy)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](CCOCc2cccnc2)C1
InChIInChI=1S/C18H28N2O3/c1-18(2,3)23-17(21)20-10-5-7-15(13-20)8-11-22-14-16-6-4-9-19-12-16/h4,6,9,12,15H,5,7-8,10-11,13-14H2,1-3H3/t15-/m0/s1
InChIKeyCAJWAPRJNUWNJO-HNNXBMFYSA-N
MW320.43 g/mol
LogP3.64
Rot. Bonds5

About tert-butyl (3S)-3-[2-(pyridin-3-ylmethoxy)ethyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[2-(pyridin-3-ylmethoxy)ethyl]piperidine-1-carboxylate (PubChem CID 97172197) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is tert-butyl (3S)-3-[2-(pyridin-3-ylmethoxy)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[2-(pyridin-3-ylmethoxy)ethyl]piperidine-1-carboxylate
PubChem CID97172197
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Nametert-butyl (3S)-3-[2-(pyridin-3-ylmethoxy)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](CCOCc2cccnc2)C1
InChIInChI=1S/C18H28N2O3/c1-18(2,3)23-17(21)20-10-5-7-15(13-20)8-11-22-14-16-6-4-9-19-12-16/h4,6,9,12,15H,5,7-8,10-11,13-14H2,1-3H3/t15-/m0/s1
InChIKeyCAJWAPRJNUWNJO-HNNXBMFYSA-N
XLogP3.64
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[2-(pyridin-3-ylmethoxy)ethyl]piperidine-1-carboxylate
CID 71631648
tert-butyl (3R)-3-[2-(2-oxo-2-pyridin-2-ylethoxy)ethyl]piperidine-1-carboxylate
CID 97172184
tert-butyl (3R)-3-[3-[(6-chloro-3-pyridinyl)methoxy]propyl]piperidine-1-carboxylate
CID 97172086
tert-butyl 3-[2-[(2-chloropyrimidin-4-yl)methoxy]ethyl]piperidine-1-carboxylate
CID 71631096
tert-butyl (3S)-3-(2-pyrimidin-2-yloxyethyl)piperidine-1-carboxylate
CID 97172143
tert-butyl 3-[2-[(3-hydroxy-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 71631062
tert-butyl (3S)-3-[3-[(3-hydroxy-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate
CID 97172035
tert-butyl 3-[2-(1-pyrazin-2-ylethoxy)ethyl]piperidine-1-carboxylate
CID 71633709
tert-butyl (3R)-3-[(6-bromo-3-pyridinyl)methoxymethyl]piperidine-1-carboxylate
CID 97172459
tert-butyl (3S)-3-[(6-bromo-3-pyridinyl)methoxymethyl]piperidine-1-carboxylate
CID 97172458
tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate
CID 129390877
tert-butyl (3R)-3-[methyl(pyridin-3-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647429

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[2-(pyridin-3-ylmethoxy)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[2-(pyridin-3-ylmethoxy)ethyl]piperidine-1-carboxylate (CID 97172197) is tert-butyl (3S)-3-[2-(pyridin-3-ylmethoxy)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[2-(pyridin-3-ylmethoxy)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[2-(pyridin-3-ylmethoxy)ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](CCOCc2cccnc2)C1.
What is the InChIKey of tert-butyl (3S)-3-[2-(pyridin-3-ylmethoxy)ethyl]piperidine-1-carboxylate?
The InChIKey is CAJWAPRJNUWNJO-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-18(2,3)23-17(21)20-10-5-7-15(13-20)8-11-22-14-16-6-4-9-19-12-16/h4,6,9,12,15H,5,7-8,10-11,13-14H2,1-3H3/t15-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[2-(pyridin-3-ylmethoxy)ethyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[2-(pyridin-3-ylmethoxy)ethyl]piperidine-1-carboxylate has a molecular weight of 320.43 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[2-(pyridin-3-ylmethoxy)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 97172197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).