tert-butyl 3-(4-oxo-1-pyridinyl)propanoate

C12H17NO3 — CID 116662692

IUPACtert-butyl 3-(4-oxo-1-pyridinyl)propanoate
SMILESCC(C)(C)OC(=O)CCn1ccc(=O)cc1
InChIInChI=1S/C12H17NO3/c1-12(2,3)16-11(15)6-9-13-7-4-10(14)5-8-13/h4-5,7-8H,6,9H2,1-3H3
InChIKeyWWYUMZYYYGOKSW-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.58
Rot. Bonds3

About tert-butyl 3-(4-oxo-1-pyridinyl)propanoate

tert-butyl 3-(4-oxo-1-pyridinyl)propanoate (PubChem CID 116662692) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is tert-butyl 3-(4-oxo-1-pyridinyl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(4-oxo-1-pyridinyl)propanoate
PubChem CID116662692
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Nametert-butyl 3-(4-oxo-1-pyridinyl)propanoate
SMILESCC(C)(C)OC(=O)CCn1ccc(=O)cc1
InChIInChI=1S/C12H17NO3/c1-12(2,3)16-11(15)6-9-13-7-4-10(14)5-8-13/h4-5,7-8H,6,9H2,1-3H3
InChIKeyWWYUMZYYYGOKSW-UHFFFAOYSA-N
XLogP1.58
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dimethyl-3-(4-oxo-1-pyridinyl)propanamide
CID 116622307
tert-butyl 3-(3-ethyl-2,6-dioxopyrimidin-1-yl)propanoate
CID 116662713
tert-butyl 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoate
CID 176986802
tert-butyl 3-(3,5-dioxo-1,2,4-triazolidin-4-yl)propanoate
CID 10889691
1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrrole-2-carboxylic acid
CID 169049364
tert-butyl 3-(5-methylpyrazol-1-yl)propanoate
CID 116662728
tert-butyl 3-(4-methoxyindol-1-yl)propanoate
CID 116662779
tert-butyl 3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoate
CID 170962043
tert-butyl 4-(1-methylpyrazol-3-yl)-4-oxobutanoate
CID 166705249
tert-butyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
CID 115597534
ditert-butyl pentanedioate
CID 3016405
tert-butyl 3-(7-chloroindol-1-yl)propanoate
CID 103474201

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-oxo-1-pyridinyl)propanoate?
The IUPAC name of tert-butyl 3-(4-oxo-1-pyridinyl)propanoate (CID 116662692) is tert-butyl 3-(4-oxo-1-pyridinyl)propanoate.
What is the SMILES notation for tert-butyl 3-(4-oxo-1-pyridinyl)propanoate?
The canonical SMILES for tert-butyl 3-(4-oxo-1-pyridinyl)propanoate is CC(C)(C)OC(=O)CCn1ccc(=O)cc1.
What is the InChIKey of tert-butyl 3-(4-oxo-1-pyridinyl)propanoate?
The InChIKey is WWYUMZYYYGOKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-12(2,3)16-11(15)6-9-13-7-4-10(14)5-8-13/h4-5,7-8H,6,9H2,1-3H3.
What are the key properties of tert-butyl 3-(4-oxo-1-pyridinyl)propanoate?
tert-butyl 3-(4-oxo-1-pyridinyl)propanoate has a molecular weight of 223.27 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-oxo-1-pyridinyl)propanoate is sourced from PubChem (CID 116662692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).