tert-butyl N-methyl-N-[4-(methylaminooxymethyl)-2-pyridinyl]carbamate

C13H21N3O3 — CID 143799585

IUPACtert-butyl N-methyl-N-[4-(methylaminooxymethyl)-2-pyridinyl]carbamate
SMILESCNOCc1ccnc(N(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C13H21N3O3/c1-13(2,3)19-12(17)16(5)11-8-10(6-7-15-11)9-18-14-4/h6-8,14H,9H2,1-5H3
InChIKeyBKNQECYTVJLLAB-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.10
Rot. Bonds4

About tert-butyl N-methyl-N-[4-(methylaminooxymethyl)-2-pyridinyl]carbamate

tert-butyl N-methyl-N-[4-(methylaminooxymethyl)-2-pyridinyl]carbamate (PubChem CID 143799585) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[4-(methylaminooxymethyl)-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[4-(methylaminooxymethyl)-2-pyridinyl]carbamate
PubChem CID143799585
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Nametert-butyl N-methyl-N-[4-(methylaminooxymethyl)-2-pyridinyl]carbamate
SMILESCNOCc1ccnc(N(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C13H21N3O3/c1-13(2,3)19-12(17)16(5)11-8-10(6-7-15-11)9-18-14-4/h6-8,14H,9H2,1-5H3
InChIKeyBKNQECYTVJLLAB-UHFFFAOYSA-N
XLogP2.10
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[4-(methylaminooxymethyl)-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[4-(methylaminooxymethyl)-2-pyridinyl]carbamate (CID 143799585) is tert-butyl N-methyl-N-[4-(methylaminooxymethyl)-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[4-(methylaminooxymethyl)-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[4-(methylaminooxymethyl)-2-pyridinyl]carbamate is CNOCc1ccnc(N(C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-methyl-N-[4-(methylaminooxymethyl)-2-pyridinyl]carbamate?
The InChIKey is BKNQECYTVJLLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-13(2,3)19-12(17)16(5)11-8-10(6-7-15-11)9-18-14-4/h6-8,14H,9H2,1-5H3.
What are the key properties of tert-butyl N-methyl-N-[4-(methylaminooxymethyl)-2-pyridinyl]carbamate?
tert-butyl N-methyl-N-[4-(methylaminooxymethyl)-2-pyridinyl]carbamate has a molecular weight of 267.33 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[4-(methylaminooxymethyl)-2-pyridinyl]carbamate is sourced from PubChem (CID 143799585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).