tert-butyl N-(4-cyano-5-methoxy-3-pyridinyl)-N-methylcarbamate

C13H17N3O3 — CID 53410931

IUPACtert-butyl N-(4-cyano-5-methoxy-3-pyridinyl)-N-methylcarbamate
SMILESCOc1cncc(N(C)C(=O)OC(C)(C)C)c1C#N
InChIInChI=1S/C13H17N3O3/c1-13(2,3)19-12(17)16(4)10-7-15-8-11(18-5)9(10)6-14/h7-8H,1-5H3
InChIKeyGZNCLEKHZXJAFP-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.33
Rot. Bonds2

About tert-butyl N-(4-cyano-5-methoxy-3-pyridinyl)-N-methylcarbamate

tert-butyl N-(4-cyano-5-methoxy-3-pyridinyl)-N-methylcarbamate (PubChem CID 53410931) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is tert-butyl N-(4-cyano-5-methoxy-3-pyridinyl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(4-cyano-5-methoxy-3-pyridinyl)-N-methylcarbamate
PubChem CID53410931
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Nametert-butyl N-(4-cyano-5-methoxy-3-pyridinyl)-N-methylcarbamate
SMILESCOc1cncc(N(C)C(=O)OC(C)(C)C)c1C#N
InChIInChI=1S/C13H17N3O3/c1-13(2,3)19-12(17)16(4)10-7-15-8-11(18-5)9(10)6-14/h7-8H,1-5H3
InChIKeyGZNCLEKHZXJAFP-UHFFFAOYSA-N
XLogP2.33
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-cyano-5-methoxy-3-pyridinyl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(4-cyano-5-methoxy-3-pyridinyl)-N-methylcarbamate (CID 53410931) is tert-butyl N-(4-cyano-5-methoxy-3-pyridinyl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(4-cyano-5-methoxy-3-pyridinyl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(4-cyano-5-methoxy-3-pyridinyl)-N-methylcarbamate is COc1cncc(N(C)C(=O)OC(C)(C)C)c1C#N.
What is the InChIKey of tert-butyl N-(4-cyano-5-methoxy-3-pyridinyl)-N-methylcarbamate?
The InChIKey is GZNCLEKHZXJAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-13(2,3)19-12(17)16(4)10-7-15-8-11(18-5)9(10)6-14/h7-8H,1-5H3.
What are the key properties of tert-butyl N-(4-cyano-5-methoxy-3-pyridinyl)-N-methylcarbamate?
tert-butyl N-(4-cyano-5-methoxy-3-pyridinyl)-N-methylcarbamate has a molecular weight of 263.30 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-cyano-5-methoxy-3-pyridinyl)-N-methylcarbamate is sourced from PubChem (CID 53410931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).