tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-isocyano-3-pyridinyl)methyl]-N-methylcarbamate;1-(5-isocyano-3-pyridinyl)-N-methylmethanamine;methane

C34H47BrN8O4 — CID 159549673

IUPACtert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-isocyano-3-pyridinyl)methyl]-N-methylcarbamate;1-(5-isocyano-3-pyridinyl)-N-methylmethanamine;methane
SMILESC.CN(Cc1cncc(Br)c1)C(=O)OC(C)(C)C.[C-]#[N+]c1cncc(CN(C)C(=O)OC(C)(C)C)c1.[C-]#[N+]c1cncc(CNC)c1
InChIInChI=1S/C13H17N3O2.C12H17BrN2O2.C8H9N3.CH4/c1-13(2,3)18-12(17)16(5)9-10-6-11(14-4)8-15-7-10;1-12(2,3)17-11(16)15(4)8-9-5-10(13)7-14-6-9;1-9-4-7-3-8(10-2)6-11-5-7;/h6-8H,9H2,1-3,5H3;5-7H,8H2,1-4H3;3,5-6,9H,4H2,1H3;1H4
InChIKeyMFFQENDZEHCFFK-UHFFFAOYSA-N
MW711.71 g/mol
LogP8.20
Rot. Bonds6

About tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-isocyano-3-pyridinyl)methyl]-N-methylcarbamate;1-(5-isocyano-3-pyridinyl)-N-methylmethanamine;methane

tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-isocyano-3-pyridinyl)methyl]-N-methylcarbamate;1-(5-isocyano-3-pyridinyl)-N-methylmethanamine;methane (PubChem CID 159549673) has the molecular formula C34H47BrN8O4 and a molecular weight of 711.71 g/mol. Its IUPAC name is tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-isocyano-3-pyridinyl)methyl]-N-methylcarbamate;1-(5-isocyano-3-pyridinyl)-N-methylmethanamine;methane.

Molecular Properties

Compound Nametert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-isocyano-3-pyridinyl)methyl]-N-methylcarbamate;1-(5-isocyano-3-pyridinyl)-N-methylmethanamine;methane
PubChem CID159549673
Molecular FormulaC34H47BrN8O4
Molecular Weight711.71 g/mol
Exact Mass710.29
IUPAC Nametert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-isocyano-3-pyridinyl)methyl]-N-methylcarbamate;1-(5-isocyano-3-pyridinyl)-N-methylmethanamine;methane
SMILESC.CN(Cc1cncc(Br)c1)C(=O)OC(C)(C)C.[C-]#[N+]c1cncc(CN(C)C(=O)OC(C)(C)C)c1.[C-]#[N+]c1cncc(CNC)c1
InChIInChI=1S/C13H17N3O2.C12H17BrN2O2.C8H9N3.CH4/c1-13(2,3)18-12(17)16(5)9-10-6-11(14-4)8-15-7-10;1-12(2,3)17-11(16)15(4)8-9-5-10(13)7-14-6-9;1-9-4-7-3-8(10-2)6-11-5-7;/h6-8H,9H2,1-3,5H3;5-7H,8H2,1-4H3;3,5-6,9H,4H2,1H3;1H4
InChIKeyMFFQENDZEHCFFK-UHFFFAOYSA-N
XLogP8.20
TPSA118.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.71
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-isocyano-3-pyridinyl)methyl]-N-methylcarbamate;1-(5-isocyano-3-pyridinyl)-N-methylmethanamine;methane with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 22265925
tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate
CID 15541797
tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(cyclopropylmethyl)carbamate
CID 146676934
tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(2-methylsulfanylethyl)carbamate
CID 172594045
tert-butyl N-[4-[(5-bromo-3-pyridinyl)methylamino]cyclohexyl]carbamate
CID 104856976
tert-butyl N-[(E)-4-[(5-bromo-3-pyridinyl)methylamino]but-2-enyl]carbamate
CID 107253146
2-bromo-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 59404716
tert-butyl N-[2-[(5-bromo-3-pyridinyl)methylamino]hexyl]carbamate
CID 104857007
[1-(5-bromo-3-pyridinyl)-2-methylpropan-2-yl] carbamate
CID 150728794
tert-butyl N-[(4-bromo-2-pyridinyl)methyl]-N-methylcarbamate
CID 133062977
methyl 2-amino-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 58018330
tert-butyl N-[[1-[(5-bromo-3-pyridinyl)sulfinyl]-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate
CID 167310463

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-isocyano-3-pyridinyl)methyl]-N-methylcarbamate;1-(5-isocyano-3-pyridinyl)-N-methylmethanamine;methane?
The IUPAC name of tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-isocyano-3-pyridinyl)methyl]-N-methylcarbamate;1-(5-isocyano-3-pyridinyl)-N-methylmethanamine;methane (CID 159549673) is tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-isocyano-3-pyridinyl)methyl]-N-methylcarbamate;1-(5-isocyano-3-pyridinyl)-N-methylmethanamine;methane.
What is the SMILES notation for tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-isocyano-3-pyridinyl)methyl]-N-methylcarbamate;1-(5-isocyano-3-pyridinyl)-N-methylmethanamine;methane?
The canonical SMILES for tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-isocyano-3-pyridinyl)methyl]-N-methylcarbamate;1-(5-isocyano-3-pyridinyl)-N-methylmethanamine;methane is C.CN(Cc1cncc(Br)c1)C(=O)OC(C)(C)C.[C-]#[N+]c1cncc(CN(C)C(=O)OC(C)(C)C)c1.[C-]#[N+]c1cncc(CNC)c1.
What is the InChIKey of tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-isocyano-3-pyridinyl)methyl]-N-methylcarbamate;1-(5-isocyano-3-pyridinyl)-N-methylmethanamine;methane?
The InChIKey is MFFQENDZEHCFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2.C12H17BrN2O2.C8H9N3.CH4/c1-13(2,3)18-12(17)16(5)9-10-6-11(14-4)8-15-7-10;1-12(2,3)17-11(16)15(4)8-9-5-10(13)7-14-6-9;1-9-4-7-3-8(10-2)6-11-5-7;/h6-8H,9H2,1-3,5H3;5-7H,8H2,1-4H3;3,5-6,9H,4H2,1H3;1H4.
What are the key properties of tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-isocyano-3-pyridinyl)methyl]-N-methylcarbamate;1-(5-isocyano-3-pyridinyl)-N-methylmethanamine;methane?
tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-isocyano-3-pyridinyl)methyl]-N-methylcarbamate;1-(5-isocyano-3-pyridinyl)-N-methylmethanamine;methane has a molecular weight of 711.71 g/mol, XLogP of 8.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[(5-isocyano-3-pyridinyl)methyl]-N-methylcarbamate;1-(5-isocyano-3-pyridinyl)-N-methylmethanamine;methane is sourced from PubChem (CID 159549673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).