tert-butyl 4-[3-[(1S)-1-pyrazin-2-ylethoxy]propyl]piperidine-1-carboxylate

C19H31N3O3 — CID 97176061

IUPACtert-butyl 4-[3-[(1S)-1-pyrazin-2-ylethoxy]propyl]piperidine-1-carboxylate
SMILESC[C@H](OCCCC1CCN(C(=O)OC(C)(C)C)CC1)c1cnccn1
InChIInChI=1S/C19H31N3O3/c1-15(17-14-20-9-10-21-17)24-13-5-6-16-7-11-22(12-8-16)18(23)25-19(2,3)4/h9-10,14-16H,5-8,11-13H2,1-4H3/t15-/m0/s1
InChIKeyVHLXARNAFJSFNX-HNNXBMFYSA-N
MW349.48 g/mol
LogP3.98
Rot. Bonds6

About tert-butyl 4-[3-[(1S)-1-pyrazin-2-ylethoxy]propyl]piperidine-1-carboxylate

tert-butyl 4-[3-[(1S)-1-pyrazin-2-ylethoxy]propyl]piperidine-1-carboxylate (PubChem CID 97176061) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is tert-butyl 4-[3-[(1S)-1-pyrazin-2-ylethoxy]propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(1S)-1-pyrazin-2-ylethoxy]propyl]piperidine-1-carboxylate
PubChem CID97176061
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Nametert-butyl 4-[3-[(1S)-1-pyrazin-2-ylethoxy]propyl]piperidine-1-carboxylate
SMILESC[C@H](OCCCC1CCN(C(=O)OC(C)(C)C)CC1)c1cnccn1
InChIInChI=1S/C19H31N3O3/c1-15(17-14-20-9-10-21-17)24-13-5-6-16-7-11-22(12-8-16)18(23)25-19(2,3)4/h9-10,14-16H,5-8,11-13H2,1-4H3/t15-/m0/s1
InChIKeyVHLXARNAFJSFNX-HNNXBMFYSA-N
XLogP3.98
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.98
H-Bond Donors ≤ 50
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 4-[3-[(1R)-1-pyridin-2-ylethoxy]propyl]piperidine-1-carboxylate
CID 97176060
tert-butyl (3R)-3-[[(1R)-1-pyrazin-2-ylethoxy]methyl]pyrrolidine-1-carboxylate
CID 97175928
tert-butyl 3-[2-(1-pyrazin-2-ylethoxy)ethyl]piperidine-1-carboxylate
CID 71633709
tert-butyl 4-[(1S)-1-pyrazin-2-ylethoxy]piperidine-1-carboxylate
CID 97175835
tert-butyl 4-[3-(2-oxo-2-pyrazin-2-ylethoxy)propyl]piperidine-1-carboxylate
CID 71630050
tert-butyl (3S)-3-[[(1S)-1-pyrazin-2-ylethoxy]methyl]piperidine-1-carboxylate
CID 97175881
tert-butyl 4-[[methyl-[(1S)-1-pyrazin-2-ylethyl]amino]methyl]piperidine-1-carboxylate
CID 97175389
tert-butyl 3-(1-pyrazin-2-ylethoxy)pyrrolidine-1-carboxylate
CID 71633662
tert-butyl 4-[[(1S)-1-pyrazin-2-ylethyl]amino]piperidine-1-carboxylate
CID 97175693
2-[1-(3-piperidin-4-ylpropoxy)ethyl]pyrazine
CID 71638076
tert-butyl (2R)-2-[[(1S)-1-pyrazin-2-ylethoxy]methyl]pyrrolidine-1-carboxylate
CID 97175905
tert-butyl 3-(1-pyrazin-2-ylethoxy)piperidine-1-carboxylate
CID 71633656

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(1S)-1-pyrazin-2-ylethoxy]propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(1S)-1-pyrazin-2-ylethoxy]propyl]piperidine-1-carboxylate (CID 97176061) is tert-butyl 4-[3-[(1S)-1-pyrazin-2-ylethoxy]propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(1S)-1-pyrazin-2-ylethoxy]propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(1S)-1-pyrazin-2-ylethoxy]propyl]piperidine-1-carboxylate is C[C@H](OCCCC1CCN(C(=O)OC(C)(C)C)CC1)c1cnccn1.
What is the InChIKey of tert-butyl 4-[3-[(1S)-1-pyrazin-2-ylethoxy]propyl]piperidine-1-carboxylate?
The InChIKey is VHLXARNAFJSFNX-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-15(17-14-20-9-10-21-17)24-13-5-6-16-7-11-22(12-8-16)18(23)25-19(2,3)4/h9-10,14-16H,5-8,11-13H2,1-4H3/t15-/m0/s1.
What are the key properties of tert-butyl 4-[3-[(1S)-1-pyrazin-2-ylethoxy]propyl]piperidine-1-carboxylate?
tert-butyl 4-[3-[(1S)-1-pyrazin-2-ylethoxy]propyl]piperidine-1-carboxylate has a molecular weight of 349.48 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(1S)-1-pyrazin-2-ylethoxy]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 97176061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).