tert-butyl 4-[(5-methoxy-2-pyridinyl)methyl]-4-(propan-2-ylcarbamoyl)piperidine-1-carboxylate

C21H33N3O4 — CID 162725590

IUPACtert-butyl 4-[(5-methoxy-2-pyridinyl)methyl]-4-(propan-2-ylcarbamoyl)piperidine-1-carboxylate
SMILESCOc1ccc(CC2(C(=O)NC(C)C)CCN(C(=O)OC(C)(C)C)CC2)nc1
InChIInChI=1S/C21H33N3O4/c1-15(2)23-18(25)21(13-16-7-8-17(27-6)14-22-16)9-11-24(12-10-21)19(26)28-20(3,4)5/h7-8,14-15H,9-13H2,1-6H3,(H,23,25)
InChIKeyUBNCWCNELLMLDH-UHFFFAOYSA-N
MW391.51 g/mol
LogP3.17
Rot. Bonds5

About tert-butyl 4-[(5-methoxy-2-pyridinyl)methyl]-4-(propan-2-ylcarbamoyl)piperidine-1-carboxylate

tert-butyl 4-[(5-methoxy-2-pyridinyl)methyl]-4-(propan-2-ylcarbamoyl)piperidine-1-carboxylate (PubChem CID 162725590) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is tert-butyl 4-[(5-methoxy-2-pyridinyl)methyl]-4-(propan-2-ylcarbamoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-methoxy-2-pyridinyl)methyl]-4-(propan-2-ylcarbamoyl)piperidine-1-carboxylate
PubChem CID162725590
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Nametert-butyl 4-[(5-methoxy-2-pyridinyl)methyl]-4-(propan-2-ylcarbamoyl)piperidine-1-carboxylate
SMILESCOc1ccc(CC2(C(=O)NC(C)C)CCN(C(=O)OC(C)(C)C)CC2)nc1
InChIInChI=1S/C21H33N3O4/c1-15(2)23-18(25)21(13-16-7-8-17(27-6)14-22-16)9-11-24(12-10-21)19(26)28-20(3,4)5/h7-8,14-15H,9-13H2,1-6H3,(H,23,25)
InChIKeyUBNCWCNELLMLDH-UHFFFAOYSA-N
XLogP3.17
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[(5-methoxy-2-pyridinyl)methyl]-4-(propan-2-ylcarbamoyl)piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-hydroxy-4-[(5-methoxy-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 162725796
tert-butyl 7-[2-(5-methoxy-2-pyridinyl)acetyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 58438449
2-O-tert-butyl 7-O-(5-methoxy-2-pyridinyl) 2,7-diazaspiro[3.5]nonane-2,7-dicarboxylate
CID 90068547
3-[(2-bromo-5-methoxyphenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 113241112
1-O-tert-butyl 4-O-ethyl 4-(pyridin-2-ylmethyl)piperidine-1,4-dicarboxylate
CID 162726373
tert-butyl 4-methyl-4-[(5-methyl-2-pyridinyl)methylamino]piperidine-1-carboxylate
CID 104956417
tert-butyl 4-methyl-4-[2-oxo-2-(propan-2-ylamino)ethoxy]piperidine-1-carboxylate
CID 103915982
1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate
CID 20664732
tert-butyl 4-hydroxy-4-[(3-methoxyanilino)methyl]piperidine-1-carboxylate
CID 126847258
tert-butyl 3-(4-methoxyphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
CID 46506807
tert-butyl 3-(4-methoxyphenyl)-1,2,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate
CID 134950588
1-O-tert-butyl 4-O-[(6-methoxy-3-pyridinyl)methyl] 4-ethylpiperidine-1,4-dicarboxylate
CID 175395425

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-methoxy-2-pyridinyl)methyl]-4-(propan-2-ylcarbamoyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-methoxy-2-pyridinyl)methyl]-4-(propan-2-ylcarbamoyl)piperidine-1-carboxylate (CID 162725590) is tert-butyl 4-[(5-methoxy-2-pyridinyl)methyl]-4-(propan-2-ylcarbamoyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-methoxy-2-pyridinyl)methyl]-4-(propan-2-ylcarbamoyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-methoxy-2-pyridinyl)methyl]-4-(propan-2-ylcarbamoyl)piperidine-1-carboxylate is COc1ccc(CC2(C(=O)NC(C)C)CCN(C(=O)OC(C)(C)C)CC2)nc1.
What is the InChIKey of tert-butyl 4-[(5-methoxy-2-pyridinyl)methyl]-4-(propan-2-ylcarbamoyl)piperidine-1-carboxylate?
The InChIKey is UBNCWCNELLMLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4/c1-15(2)23-18(25)21(13-16-7-8-17(27-6)14-22-16)9-11-24(12-10-21)19(26)28-20(3,4)5/h7-8,14-15H,9-13H2,1-6H3,(H,23,25).
What are the key properties of tert-butyl 4-[(5-methoxy-2-pyridinyl)methyl]-4-(propan-2-ylcarbamoyl)piperidine-1-carboxylate?
tert-butyl 4-[(5-methoxy-2-pyridinyl)methyl]-4-(propan-2-ylcarbamoyl)piperidine-1-carboxylate has a molecular weight of 391.51 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-methoxy-2-pyridinyl)methyl]-4-(propan-2-ylcarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 162725590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).