tert-butyl 2-[4-oxo-3-(2-pyridin-2-ylethyl)piperidin-1-yl]acetate

C18H26N2O3 — CID 139707140

IUPACtert-butyl 2-[4-oxo-3-(2-pyridin-2-ylethyl)piperidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCC(=O)C(CCc2ccccn2)C1
InChIInChI=1S/C18H26N2O3/c1-18(2,3)23-17(22)13-20-11-9-16(21)14(12-20)7-8-15-6-4-5-10-19-15/h4-6,10,14H,7-9,11-13H2,1-3H3
InChIKeyDFFHXCLAFLNVDD-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.25
Rot. Bonds5

About tert-butyl 2-[4-oxo-3-(2-pyridin-2-ylethyl)piperidin-1-yl]acetate

tert-butyl 2-[4-oxo-3-(2-pyridin-2-ylethyl)piperidin-1-yl]acetate (PubChem CID 139707140) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is tert-butyl 2-[4-oxo-3-(2-pyridin-2-ylethyl)piperidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-oxo-3-(2-pyridin-2-ylethyl)piperidin-1-yl]acetate
PubChem CID139707140
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Nametert-butyl 2-[4-oxo-3-(2-pyridin-2-ylethyl)piperidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCC(=O)C(CCc2ccccn2)C1
InChIInChI=1S/C18H26N2O3/c1-18(2,3)23-17(22)13-20-11-9-16(21)14(12-20)7-8-15-6-4-5-10-19-15/h4-6,10,14H,7-9,11-13H2,1-3H3
InChIKeyDFFHXCLAFLNVDD-UHFFFAOYSA-N
XLogP2.25
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-methyl-N-[1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]carbamate
CID 71977139
tert-butyl 2-(2-pyridin-2-ylethylamino)acetate
CID 60680814
2-(2-pyridin-2-ylethyl)cyclohexan-1-one
CID 12813906
(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid
CID 97173976
tert-butyl N-[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]carbamate
CID 97174124
tert-butyl (3aS,6aS)-1-(3-pyridin-2-ylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
CID 122152214
tert-butyl 3-(pyridin-2-ylmethoxy)propanoate
CID 14833129
tert-butyl 3-[methyl(pyridin-2-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647426
tert-butyl 4-hydroxy-2-methyl-2-(2-pyridin-2-ylethylcarbamoyl)pyrrolidine-1-carboxylate
CID 126826276
(2,5-dioxocyclopentyl) 2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 170690388
tert-butyl 2-[oxan-4-yl(3-pyridin-2-ylpropanoyl)amino]acetate
CID 126827437
1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione
CID 571854

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-oxo-3-(2-pyridin-2-ylethyl)piperidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-oxo-3-(2-pyridin-2-ylethyl)piperidin-1-yl]acetate (CID 139707140) is tert-butyl 2-[4-oxo-3-(2-pyridin-2-ylethyl)piperidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-oxo-3-(2-pyridin-2-ylethyl)piperidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-oxo-3-(2-pyridin-2-ylethyl)piperidin-1-yl]acetate is CC(C)(C)OC(=O)CN1CCC(=O)C(CCc2ccccn2)C1.
What is the InChIKey of tert-butyl 2-[4-oxo-3-(2-pyridin-2-ylethyl)piperidin-1-yl]acetate?
The InChIKey is DFFHXCLAFLNVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-18(2,3)23-17(22)13-20-11-9-16(21)14(12-20)7-8-15-6-4-5-10-19-15/h4-6,10,14H,7-9,11-13H2,1-3H3.
What are the key properties of tert-butyl 2-[4-oxo-3-(2-pyridin-2-ylethyl)piperidin-1-yl]acetate?
tert-butyl 2-[4-oxo-3-(2-pyridin-2-ylethyl)piperidin-1-yl]acetate has a molecular weight of 318.42 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-oxo-3-(2-pyridin-2-ylethyl)piperidin-1-yl]acetate is sourced from PubChem (CID 139707140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).