tert-butyl N-[2-(5-methoxy-3-pyridinyl)-2-oxoethyl]carbamate

C13H18N2O4 — CID 11149785

IUPACtert-butyl N-[2-(5-methoxy-3-pyridinyl)-2-oxoethyl]carbamate
SMILESCOc1cncc(C(=O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C13H18N2O4/c1-13(2,3)19-12(17)15-8-11(16)9-5-10(18-4)7-14-6-9/h5-7H,8H2,1-4H3,(H,15,17)
InChIKeyGQIBCOFRIABGIF-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.80
Rot. Bonds4

About tert-butyl N-[2-(5-methoxy-3-pyridinyl)-2-oxoethyl]carbamate

tert-butyl N-[2-(5-methoxy-3-pyridinyl)-2-oxoethyl]carbamate (PubChem CID 11149785) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is tert-butyl N-[2-(5-methoxy-3-pyridinyl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-methoxy-3-pyridinyl)-2-oxoethyl]carbamate
PubChem CID11149785
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Nametert-butyl N-[2-(5-methoxy-3-pyridinyl)-2-oxoethyl]carbamate
SMILESCOc1cncc(C(=O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C13H18N2O4/c1-13(2,3)19-12(17)15-8-11(16)9-5-10(18-4)7-14-6-9/h5-7H,8H2,1-4H3,(H,15,17)
InChIKeyGQIBCOFRIABGIF-UHFFFAOYSA-N
XLogP1.80
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-methoxy-3-pyridinyl)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(5-methoxy-3-pyridinyl)-2-oxoethyl]carbamate (CID 11149785) is tert-butyl N-[2-(5-methoxy-3-pyridinyl)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(5-methoxy-3-pyridinyl)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(5-methoxy-3-pyridinyl)-2-oxoethyl]carbamate is COc1cncc(C(=O)CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-(5-methoxy-3-pyridinyl)-2-oxoethyl]carbamate?
The InChIKey is GQIBCOFRIABGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-13(2,3)19-12(17)15-8-11(16)9-5-10(18-4)7-14-6-9/h5-7H,8H2,1-4H3,(H,15,17).
What are the key properties of tert-butyl N-[2-(5-methoxy-3-pyridinyl)-2-oxoethyl]carbamate?
tert-butyl N-[2-(5-methoxy-3-pyridinyl)-2-oxoethyl]carbamate has a molecular weight of 266.30 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-methoxy-3-pyridinyl)-2-oxoethyl]carbamate is sourced from PubChem (CID 11149785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).