tert-butyl 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)piperidine-4-carboxylate

C21H29N3O3 — CID 68558332

IUPACtert-butyl 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)piperidine-4-carboxylate
SMILESCCCC(=O)c1cc(C#N)c(N2CCC(C(=O)OC(C)(C)C)CC2)nc1C
InChIInChI=1S/C21H29N3O3/c1-6-7-18(25)17-12-16(13-22)19(23-14(17)2)24-10-8-15(9-11-24)20(26)27-21(3,4)5/h12,15H,6-11H2,1-5H3
InChIKeyUDXDMGVNMWXBME-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.80
Rot. Bonds5

About tert-butyl 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)piperidine-4-carboxylate

tert-butyl 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)piperidine-4-carboxylate (PubChem CID 68558332) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is tert-butyl 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)piperidine-4-carboxylate
PubChem CID68558332
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Nametert-butyl 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)piperidine-4-carboxylate
SMILESCCCC(=O)c1cc(C#N)c(N2CCC(C(=O)OC(C)(C)C)CC2)nc1C
InChIInChI=1S/C21H29N3O3/c1-6-7-18(25)17-12-16(13-22)19(23-14(17)2)24-10-8-15(9-11-24)20(26)27-21(3,4)5/h12,15H,6-11H2,1-5H3
InChIKeyUDXDMGVNMWXBME-UHFFFAOYSA-N
XLogP3.80
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)piperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)piperidine-4-carboxylate (CID 68558332) is tert-butyl 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)piperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)piperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)piperidine-4-carboxylate is CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)OC(C)(C)C)CC2)nc1C.
What is the InChIKey of tert-butyl 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)piperidine-4-carboxylate?
The InChIKey is UDXDMGVNMWXBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-6-7-18(25)17-12-16(13-22)19(23-14(17)2)24-10-8-15(9-11-24)20(26)27-21(3,4)5/h12,15H,6-11H2,1-5H3.
What are the key properties of tert-butyl 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)piperidine-4-carboxylate?
tert-butyl 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)piperidine-4-carboxylate has a molecular weight of 371.48 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)piperidine-4-carboxylate is sourced from PubChem (CID 68558332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).