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

C19H28N2O3 — CID 22097720

IUPACtert-butyl 2-[2-oxo-1-(3-pyridin-4-ylpropyl)piperidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CCCN(CCCc2ccncc2)C1=O
InChIInChI=1S/C19H28N2O3/c1-19(2,3)24-17(22)14-16-7-5-13-21(18(16)23)12-4-6-15-8-10-20-11-9-15/h8-11,16H,4-7,12-14H2,1-3H3
InChIKeyOXNGBIREQOWYQO-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.98
Rot. Bonds6

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

tert-butyl 2-[2-oxo-1-(3-pyridin-4-ylpropyl)piperidin-3-yl]acetate (PubChem CID 22097720) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is tert-butyl 2-[2-oxo-1-(3-pyridin-4-ylpropyl)piperidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-oxo-1-(3-pyridin-4-ylpropyl)piperidin-3-yl]acetate
PubChem CID22097720
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Nametert-butyl 2-[2-oxo-1-(3-pyridin-4-ylpropyl)piperidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CCCN(CCCc2ccncc2)C1=O
InChIInChI=1S/C19H28N2O3/c1-19(2,3)24-17(22)14-16-7-5-13-21(18(16)23)12-4-6-15-8-10-20-11-9-15/h8-11,16H,4-7,12-14H2,1-3H3
InChIKeyOXNGBIREQOWYQO-UHFFFAOYSA-N
XLogP2.98
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-oxo-1-(3-pyridin-4-ylpropyl)piperidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[2-oxo-1-(3-pyridin-4-ylpropyl)piperidin-3-yl]acetate (CID 22097720) is tert-butyl 2-[2-oxo-1-(3-pyridin-4-ylpropyl)piperidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[2-oxo-1-(3-pyridin-4-ylpropyl)piperidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[2-oxo-1-(3-pyridin-4-ylpropyl)piperidin-3-yl]acetate is CC(C)(C)OC(=O)CC1CCCN(CCCc2ccncc2)C1=O.
What is the InChIKey of tert-butyl 2-[2-oxo-1-(3-pyridin-4-ylpropyl)piperidin-3-yl]acetate?
The InChIKey is OXNGBIREQOWYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-19(2,3)24-17(22)14-16-7-5-13-21(18(16)23)12-4-6-15-8-10-20-11-9-15/h8-11,16H,4-7,12-14H2,1-3H3.
What are the key properties of tert-butyl 2-[2-oxo-1-(3-pyridin-4-ylpropyl)piperidin-3-yl]acetate?
tert-butyl 2-[2-oxo-1-(3-pyridin-4-ylpropyl)piperidin-3-yl]acetate has a molecular weight of 332.44 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-oxo-1-(3-pyridin-4-ylpropyl)piperidin-3-yl]acetate is sourced from PubChem (CID 22097720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).