tert-butyl N-(4-acetyl-2-pyridinyl)-N-methylcarbamate

C13H18N2O3 — CID 70946479

IUPACtert-butyl N-(4-acetyl-2-pyridinyl)-N-methylcarbamate
SMILESCC(=O)c1ccnc(N(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C13H18N2O3/c1-9(16)10-6-7-14-11(8-10)15(5)12(17)18-13(2,3)4/h6-8H,1-5H3
InChIKeyGTMLVSAUINFJHX-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.66
Rot. Bonds2

About tert-butyl N-(4-acetyl-2-pyridinyl)-N-methylcarbamate

tert-butyl N-(4-acetyl-2-pyridinyl)-N-methylcarbamate (PubChem CID 70946479) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is tert-butyl N-(4-acetyl-2-pyridinyl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(4-acetyl-2-pyridinyl)-N-methylcarbamate
PubChem CID70946479
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Nametert-butyl N-(4-acetyl-2-pyridinyl)-N-methylcarbamate
SMILESCC(=O)c1ccnc(N(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C13H18N2O3/c1-9(16)10-6-7-14-11(8-10)15(5)12(17)18-13(2,3)4/h6-8H,1-5H3
InChIKeyGTMLVSAUINFJHX-UHFFFAOYSA-N
XLogP2.66
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.66
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-acetyl-2-pyridinyl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(4-acetyl-2-pyridinyl)-N-methylcarbamate (CID 70946479) is tert-butyl N-(4-acetyl-2-pyridinyl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(4-acetyl-2-pyridinyl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(4-acetyl-2-pyridinyl)-N-methylcarbamate is CC(=O)c1ccnc(N(C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-(4-acetyl-2-pyridinyl)-N-methylcarbamate?
The InChIKey is GTMLVSAUINFJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9(16)10-6-7-14-11(8-10)15(5)12(17)18-13(2,3)4/h6-8H,1-5H3.
What are the key properties of tert-butyl N-(4-acetyl-2-pyridinyl)-N-methylcarbamate?
tert-butyl N-(4-acetyl-2-pyridinyl)-N-methylcarbamate has a molecular weight of 250.30 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-acetyl-2-pyridinyl)-N-methylcarbamate is sourced from PubChem (CID 70946479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).