tert-butyl N-(4-oxo-1-pyridinyl)-N-propylcarbamate

C13H20N2O3 — CID 57201710

IUPACtert-butyl N-(4-oxo-1-pyridinyl)-N-propylcarbamate
SMILESCCCN(C(=O)OC(C)(C)C)n1ccc(=O)cc1
InChIInChI=1S/C13H20N2O3/c1-5-8-15(12(17)18-13(2,3)4)14-9-6-11(16)7-10-14/h6-7,9-10H,5,8H2,1-4H3
InChIKeyLDGKHHSADFLRCN-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.13
Rot. Bonds3

About tert-butyl N-(4-oxo-1-pyridinyl)-N-propylcarbamate

tert-butyl N-(4-oxo-1-pyridinyl)-N-propylcarbamate (PubChem CID 57201710) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is tert-butyl N-(4-oxo-1-pyridinyl)-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(4-oxo-1-pyridinyl)-N-propylcarbamate
PubChem CID57201710
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Nametert-butyl N-(4-oxo-1-pyridinyl)-N-propylcarbamate
SMILESCCCN(C(=O)OC(C)(C)C)n1ccc(=O)cc1
InChIInChI=1S/C13H20N2O3/c1-5-8-15(12(17)18-13(2,3)4)14-9-6-11(16)7-10-14/h6-7,9-10H,5,8H2,1-4H3
InChIKeyLDGKHHSADFLRCN-UHFFFAOYSA-N
XLogP2.13
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-oxo-1-pyridinyl)-N-propylcarbamate?
The IUPAC name of tert-butyl N-(4-oxo-1-pyridinyl)-N-propylcarbamate (CID 57201710) is tert-butyl N-(4-oxo-1-pyridinyl)-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-(4-oxo-1-pyridinyl)-N-propylcarbamate?
The canonical SMILES for tert-butyl N-(4-oxo-1-pyridinyl)-N-propylcarbamate is CCCN(C(=O)OC(C)(C)C)n1ccc(=O)cc1.
What is the InChIKey of tert-butyl N-(4-oxo-1-pyridinyl)-N-propylcarbamate?
The InChIKey is LDGKHHSADFLRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-5-8-15(12(17)18-13(2,3)4)14-9-6-11(16)7-10-14/h6-7,9-10H,5,8H2,1-4H3.
What are the key properties of tert-butyl N-(4-oxo-1-pyridinyl)-N-propylcarbamate?
tert-butyl N-(4-oxo-1-pyridinyl)-N-propylcarbamate has a molecular weight of 252.31 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-oxo-1-pyridinyl)-N-propylcarbamate is sourced from PubChem (CID 57201710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).