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

C17H27N3O3 — CID 97175881

IUPACtert-butyl (3S)-3-[[(1S)-1-pyrazin-2-ylethoxy]methyl]piperidine-1-carboxylate
SMILESC[C@H](OC[C@H]1CCCN(C(=O)OC(C)(C)C)C1)c1cnccn1
InChIInChI=1S/C17H27N3O3/c1-13(15-10-18-7-8-19-15)22-12-14-6-5-9-20(11-14)16(21)23-17(2,3)4/h7-8,10,13-14H,5-6,9,11-12H2,1-4H3/t13-,14-/m0/s1
InChIKeyHRCNYQHJJSCAMY-KBPBESRZSA-N
MW321.42 g/mol
LogP3.20
Rot. Bonds4

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

tert-butyl (3S)-3-[[(1S)-1-pyrazin-2-ylethoxy]methyl]piperidine-1-carboxylate (PubChem CID 97175881) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(1S)-1-pyrazin-2-ylethoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(1S)-1-pyrazin-2-ylethoxy]methyl]piperidine-1-carboxylate
PubChem CID97175881
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Nametert-butyl (3S)-3-[[(1S)-1-pyrazin-2-ylethoxy]methyl]piperidine-1-carboxylate
SMILESC[C@H](OC[C@H]1CCCN(C(=O)OC(C)(C)C)C1)c1cnccn1
InChIInChI=1S/C17H27N3O3/c1-13(15-10-18-7-8-19-15)22-12-14-6-5-9-20(11-14)16(21)23-17(2,3)4/h7-8,10,13-14H,5-6,9,11-12H2,1-4H3/t13-,14-/m0/s1
InChIKeyHRCNYQHJJSCAMY-KBPBESRZSA-N
XLogP3.20
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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 (3R)-3-[[(1R)-1-pyridin-2-ylethoxy]methyl]piperidine-1-carboxylate
CID 97175876
tert-butyl 3-(1-pyrazin-2-ylethoxy)piperidine-1-carboxylate
CID 71633656
tert-butyl (2R)-2-[[(1S)-1-pyrazin-2-ylethoxy]methyl]pyrrolidine-1-carboxylate
CID 97175905
tert-butyl (3R)-3-[[(1S)-1-(1,3-thiazol-2-yl)ethoxy]methyl]piperidine-1-carboxylate
CID 97175883
tert-butyl 3-(1-pyridin-2-ylethoxymethyl)pyrrolidine-1-carboxylate
CID 71633691
tert-butyl 3-(1-pyrazin-2-ylethoxy)pyrrolidine-1-carboxylate
CID 71633662
tert-butyl 4-[3-[(1S)-1-pyrazin-2-ylethoxy]propyl]piperidine-1-carboxylate
CID 97176061
tert-butyl 3-[2-(1-pyridin-2-ylethoxy)ethyl]piperidine-1-carboxylate
CID 71633708
tert-butyl 4-[(1S)-1-pyrazin-2-ylethoxy]piperidine-1-carboxylate
CID 97175835
tert-butyl 3-(pyrazin-2-ylsulfinylmethyl)piperidine-1-carboxylate
CID 71631285

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(1S)-1-pyrazin-2-ylethoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[(1S)-1-pyrazin-2-ylethoxy]methyl]piperidine-1-carboxylate (CID 97175881) is tert-butyl (3S)-3-[[(1S)-1-pyrazin-2-ylethoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[(1S)-1-pyrazin-2-ylethoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[(1S)-1-pyrazin-2-ylethoxy]methyl]piperidine-1-carboxylate is C[C@H](OC[C@H]1CCCN(C(=O)OC(C)(C)C)C1)c1cnccn1.
What is the InChIKey of tert-butyl (3S)-3-[[(1S)-1-pyrazin-2-ylethoxy]methyl]piperidine-1-carboxylate?
The InChIKey is HRCNYQHJJSCAMY-KBPBESRZSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-13(15-10-18-7-8-19-15)22-12-14-6-5-9-20(11-14)16(21)23-17(2,3)4/h7-8,10,13-14H,5-6,9,11-12H2,1-4H3/t13-,14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(1S)-1-pyrazin-2-ylethoxy]methyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[(1S)-1-pyrazin-2-ylethoxy]methyl]piperidine-1-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(1S)-1-pyrazin-2-ylethoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 97175881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).