tert-butyl N-[[6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]methyl]-N-methylcarbamate

C14H21N3O3 — CID 135417251

IUPACtert-butyl N-[[6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]methyl]-N-methylcarbamate
SMILESC/C(=N\O)c1cccc(CN(C)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C14H21N3O3/c1-10(16-19)12-8-6-7-11(15-12)9-17(5)13(18)20-14(2,3)4/h6-8,19H,9H2,1-5H3/b16-10+
InChIKeyQSJSSKLESQYUTB-MHWRWJLKSA-N
MW279.34 g/mol
LogP2.65
Rot. Bonds3

About tert-butyl N-[[6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]methyl]-N-methylcarbamate

tert-butyl N-[[6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]methyl]-N-methylcarbamate (PubChem CID 135417251) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is tert-butyl N-[[6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]methyl]-N-methylcarbamate
PubChem CID135417251
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Nametert-butyl N-[[6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]methyl]-N-methylcarbamate
SMILESC/C(=N\O)c1cccc(CN(C)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C14H21N3O3/c1-10(16-19)12-8-6-7-11(15-12)9-17(5)13(18)20-14(2,3)4/h6-8,19H,9H2,1-5H3/b16-10+
InChIKeyQSJSSKLESQYUTB-MHWRWJLKSA-N
XLogP2.65
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(6-chloro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133058135
tert-butyl N-methyl-N-[(2-methylsulfanylpyrimidin-4-yl)methyl]carbamate
CID 140802489
tert-butyl N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methylcarbamate
CID 76979061
1-[6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]ethanone
CID 136803768
tert-butyl N-[(5-fluoro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133059742
tert-butyl 2-[[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 91140036
copper;bis((NE)-N-[1-[6-(methylaminomethyl)-2-pyridinyl]ethylidene]hydroxylamine)
CID 135528783
tert-butyl N-[(4-bromo-2-pyridinyl)methyl]-N-methylcarbamate
CID 133062977
tert-butyl N-[(4-fluoro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133063651
tert-butyl N-(6-ethyl-2-pyridinyl)-N-methylcarbamate
CID 58695834
tert-butyl N-[(3-amino-2-hydroxyphenyl)methyl]-N-methylcarbamate
CID 169243691
tert-butyl N-[(6-bromo-2-pyridinyl)methyl]-N-propan-2-ylcarbamate
CID 87834368

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]methyl]-N-methylcarbamate (CID 135417251) is tert-butyl N-[[6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]methyl]-N-methylcarbamate is C/C(=N\O)c1cccc(CN(C)C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[[6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]methyl]-N-methylcarbamate?
The InChIKey is QSJSSKLESQYUTB-MHWRWJLKSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-10(16-19)12-8-6-7-11(15-12)9-17(5)13(18)20-14(2,3)4/h6-8,19H,9H2,1-5H3/b16-10+.
What are the key properties of tert-butyl N-[[6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]methyl]-N-methylcarbamate?
tert-butyl N-[[6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]methyl]-N-methylcarbamate has a molecular weight of 279.34 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 135417251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).