tert-butyl 4-[[4-(5-methylsulfonylpyrazin-2-yl)cyclohex-3-en-1-yl]oxymethyl]piperidine-1-carboxylate

C22H33N3O5S — CID 66556803

IUPACtert-butyl 4-[[4-(5-methylsulfonylpyrazin-2-yl)cyclohex-3-en-1-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COC2CC=C(c3cnc(S(C)(=O)=O)cn3)CC2)CC1
InChIInChI=1S/C22H33N3O5S/c1-22(2,3)30-21(26)25-11-9-16(10-12-25)15-29-18-7-5-17(6-8-18)19-13-24-20(14-23-19)31(4,27)28/h5,13-14,16,18H,6-12,15H2,1-4H3
InChIKeyRLJFBIZOGZSHRV-UHFFFAOYSA-N
MW451.59 g/mol
LogP3.48
Rot. Bonds5

About tert-butyl 4-[[4-(5-methylsulfonylpyrazin-2-yl)cyclohex-3-en-1-yl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[4-(5-methylsulfonylpyrazin-2-yl)cyclohex-3-en-1-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 66556803) has the molecular formula C22H33N3O5S and a molecular weight of 451.59 g/mol. Its IUPAC name is tert-butyl 4-[[4-(5-methylsulfonylpyrazin-2-yl)cyclohex-3-en-1-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(5-methylsulfonylpyrazin-2-yl)cyclohex-3-en-1-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID66556803
Molecular FormulaC22H33N3O5S
Molecular Weight451.59 g/mol
Exact Mass451.21
IUPAC Nametert-butyl 4-[[4-(5-methylsulfonylpyrazin-2-yl)cyclohex-3-en-1-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COC2CC=C(c3cnc(S(C)(=O)=O)cn3)CC2)CC1
InChIInChI=1S/C22H33N3O5S/c1-22(2,3)30-21(26)25-11-9-16(10-12-25)15-29-18-7-5-17(6-8-18)19-13-24-20(14-23-19)31(4,27)28/h5,13-14,16,18H,6-12,15H2,1-4H3
InChIKeyRLJFBIZOGZSHRV-UHFFFAOYSA-N
XLogP3.48
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[4-(5-methylsulfonylpyrazin-2-yl)cyclohex-3-en-1-yl]oxymethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

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CID 129104932
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tert-butyl 4-[[4-(hydroxymethyl)cyclohexyl]methoxy]piperidine-1-carboxylate
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tert-butyl 4-[[6-[4-[(1-hydroxy-3-nitrosopropan-2-yl)carbamoyl]cyclohexen-1-yl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
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CID 66864688
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tert-butyl 4-[2-(hydroxymethyl)-1,3-oxazol-5-yl]piperidine-1-carboxylate
CID 115051908
tert-butyl 4-(benzenesulfonyloxymethyl)piperidine-1-carboxylate
CID 22243788
tert-butyl 4-[[4-[4-(3-methoxyiminoazetidine-1-carbonyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate
CID 123293199
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(5-methylsulfonylpyrazin-2-yl)cyclohex-3-en-1-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(5-methylsulfonylpyrazin-2-yl)cyclohex-3-en-1-yl]oxymethyl]piperidine-1-carboxylate (CID 66556803) is tert-butyl 4-[[4-(5-methylsulfonylpyrazin-2-yl)cyclohex-3-en-1-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(5-methylsulfonylpyrazin-2-yl)cyclohex-3-en-1-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(5-methylsulfonylpyrazin-2-yl)cyclohex-3-en-1-yl]oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COC2CC=C(c3cnc(S(C)(=O)=O)cn3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(5-methylsulfonylpyrazin-2-yl)cyclohex-3-en-1-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is RLJFBIZOGZSHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O5S/c1-22(2,3)30-21(26)25-11-9-16(10-12-25)15-29-18-7-5-17(6-8-18)19-13-24-20(14-23-19)31(4,27)28/h5,13-14,16,18H,6-12,15H2,1-4H3.
What are the key properties of tert-butyl 4-[[4-(5-methylsulfonylpyrazin-2-yl)cyclohex-3-en-1-yl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-(5-methylsulfonylpyrazin-2-yl)cyclohex-3-en-1-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 451.59 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(5-methylsulfonylpyrazin-2-yl)cyclohex-3-en-1-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 66556803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).