tert-butyl N-[4-(bromomethyl)-2-pyridinyl]-N-methylcarbamate;tert-butyl N-[4-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate;methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-4-carboxylate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate

C49H69BrN8O13 — CID 157479112

IUPACtert-butyl N-[4-(bromomethyl)-2-pyridinyl]-N-methylcarbamate;tert-butyl N-[4-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate;methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-4-carboxylate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate
SMILESCN(C(=O)OC(C)(C)C)c1cc(CBr)ccn1.CN(C(=O)OC(C)(C)C)c1cc(CO)ccn1.COC(=O)c1ccnc(N(C)C(=O)OC(C)(C)C)c1.COC(=O)c1ccnc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C13H18N2O4.C12H17BrN2O2.C12H16N2O4.C12H18N2O3/c1-13(2,3)19-12(17)15(4)10-8-9(6-7-14-10)11(16)18-5;1-12(2,3)17-11(16)15(4)10-7-9(8-13)5-6-14-10;1-12(2,3)18-11(16)14-9-7-8(5-6-13-9)10(15)17-4;1-12(2,3)17-11(16)14(4)10-7-9(8-15)5-6-13-10/h6-8H,1-5H3;5-7H,8H2,1-4H3;5-7H,1-4H3,(H,13,14,16);5-7,15H,8H2,1-4H3
InChIKeyBVYHZTAEDRQZPH-UHFFFAOYSA-N
MW1058.04 g/mol
LogP9.75
Rot. Bonds8

About tert-butyl N-[4-(bromomethyl)-2-pyridinyl]-N-methylcarbamate;tert-butyl N-[4-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate;methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-4-carboxylate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate

tert-butyl N-[4-(bromomethyl)-2-pyridinyl]-N-methylcarbamate;tert-butyl N-[4-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate;methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-4-carboxylate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate (PubChem CID 157479112) has the molecular formula C49H69BrN8O13 and a molecular weight of 1058.04 g/mol. Its IUPAC name is tert-butyl N-[4-(bromomethyl)-2-pyridinyl]-N-methylcarbamate;tert-butyl N-[4-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate;methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-4-carboxylate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl N-[4-(bromomethyl)-2-pyridinyl]-N-methylcarbamate;tert-butyl N-[4-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate;methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-4-carboxylate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate
PubChem CID157479112
Molecular FormulaC49H69BrN8O13
Molecular Weight1058.04 g/mol
Exact Mass1056.42
IUPAC Nametert-butyl N-[4-(bromomethyl)-2-pyridinyl]-N-methylcarbamate;tert-butyl N-[4-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate;methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-4-carboxylate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate
SMILESCN(C(=O)OC(C)(C)C)c1cc(CBr)ccn1.CN(C(=O)OC(C)(C)C)c1cc(CO)ccn1.COC(=O)c1ccnc(N(C)C(=O)OC(C)(C)C)c1.COC(=O)c1ccnc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C13H18N2O4.C12H17BrN2O2.C12H16N2O4.C12H18N2O3/c1-13(2,3)19-12(17)15(4)10-8-9(6-7-14-10)11(16)18-5;1-12(2,3)17-11(16)15(4)10-7-9(8-13)5-6-14-10;1-12(2,3)18-11(16)14-9-7-8(5-6-13-9)10(15)17-4;1-12(2,3)17-11(16)14(4)10-7-9(8-15)5-6-13-10/h6-8H,1-5H3;5-7H,8H2,1-4H3;5-7H,1-4H3,(H,13,14,16);5-7,15H,8H2,1-4H3
InChIKeyBVYHZTAEDRQZPH-UHFFFAOYSA-N
XLogP9.75
TPSA251.34 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001058.04
LogP ≤ 59.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-(bromomethyl)-2-pyridinyl]-N-methylcarbamate;tert-butyl N-[4-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate;methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-4-carboxylate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate with MolForge

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Related Compounds

tert-butyl N-[4-(aminomethyl)-2-pyridinyl]carbamate;tert-butyl N-[4-(chloromethyl)-2-pyridinyl]carbamate;tert-butyl N-(4-formyl-2-pyridinyl)carbamate;tert-butyl N-[4-(hydroxymethyl)-2-pyridinyl]carbamate;hydrochloride
CID 157521032
lithium;alumane;tert-butyl N-[5-(bromomethyl)-2-pyridinyl]carbamate;tert-butyl N-[5-(hydroxymethyl)-2-pyridinyl]carbamate;tert-butyl N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]carbamate;ethyl 6-aminopyridine-3-carboxylate;ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate;hydride;1-methylpiperazine;5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-amine
CID 157569701
CID 157796434
CID 157796434
bis(tert-butyl N-[4-(chloromethyl)-2-pyridinyl]carbamate);tert-butyl N-(4-formyl-2-pyridinyl)carbamate;tert-butyl N-[4-(hydroxymethyl)-2-pyridinyl]carbamate;hydrochloride
CID 157812446
tert-butyl N-[4-(bromomethyl)-6-methyl-2-pyridinyl]-N-methylcarbamate;tert-butyl N-[4-(hydroxymethyl)-6-methyl-2-pyridinyl]-N-methylcarbamate;methyl 2-methyl-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-4-carboxylate;methyl 2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate
CID 157981813
(2-acetamido-4-pyridinyl)methyl acetate;N-(1-hydroxy-4-methylpyridin-1-ium-2-yl)acetamide;N-[4-(hydroxymethyl)-2-pyridinyl]acetamide;4-methylpyridin-2-amine;N-(4-methyl-2-pyridinyl)acetamide
CID 158733873
tert-butyl N-(4-formyl-2-pyridinyl)carbamate;tert-butyl N-[4-(hydroxymethyl)-2-pyridinyl]carbamate;methane
CID 158861062
2-Aminopyridine-4-carboxylic acid;methyl 2-aminopyridine-4-carboxylate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate;(2-methyl-4-pyridinyl)methanol
CID 158888518
2-acetamidopyridine-4-carboxylic acid;tert-butyl N-[4-(1,1-dideuterioethyl)-2-pyridinyl]carbamate;tert-butyl N-[4-[dideuterio(hydroxy)methyl]-2-pyridinyl]carbamate;4-methylpyridin-2-amine
CID 159538563
Tert-butyl 2-(cyclobutylamino)pyridine-4-carboxylate;tert-butyl 2-fluoropyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)pyridine-4-carboxylic acid;2-fluoropyridine-4-carboxylic acid;hydrochloride
CID 159986474
2-(2-Amino-4-pyridinyl)propan-2-ol;8-(tert-butylamino)-2-(2-hydroxyethyl)-6-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-2,7-naphthyridin-1-one;ethyl 2-aminopyridine-4-carboxylate
CID 161304156
tert-butyl 4-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;tert-butyl N-[5-(bromomethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(hydroxymethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl piperazine-1-carboxylate;ethyl 6-aminopyridine-3-carboxylate;ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-3-carboxylate;5-(piperazin-1-ylmethyl)pyridin-2-amine
CID 161404938

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(bromomethyl)-2-pyridinyl]-N-methylcarbamate;tert-butyl N-[4-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate;methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-4-carboxylate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate?
The IUPAC name of tert-butyl N-[4-(bromomethyl)-2-pyridinyl]-N-methylcarbamate;tert-butyl N-[4-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate;methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-4-carboxylate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate (CID 157479112) is tert-butyl N-[4-(bromomethyl)-2-pyridinyl]-N-methylcarbamate;tert-butyl N-[4-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate;methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-4-carboxylate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate.
What is the SMILES notation for tert-butyl N-[4-(bromomethyl)-2-pyridinyl]-N-methylcarbamate;tert-butyl N-[4-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate;methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-4-carboxylate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate?
The canonical SMILES for tert-butyl N-[4-(bromomethyl)-2-pyridinyl]-N-methylcarbamate;tert-butyl N-[4-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate;methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-4-carboxylate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate is CN(C(=O)OC(C)(C)C)c1cc(CBr)ccn1.CN(C(=O)OC(C)(C)C)c1cc(CO)ccn1.COC(=O)c1ccnc(N(C)C(=O)OC(C)(C)C)c1.COC(=O)c1ccnc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[4-(bromomethyl)-2-pyridinyl]-N-methylcarbamate;tert-butyl N-[4-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate;methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-4-carboxylate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate?
The InChIKey is BVYHZTAEDRQZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4.C12H17BrN2O2.C12H16N2O4.C12H18N2O3/c1-13(2,3)19-12(17)15(4)10-8-9(6-7-14-10)11(16)18-5;1-12(2,3)17-11(16)15(4)10-7-9(8-13)5-6-14-10;1-12(2,3)18-11(16)14-9-7-8(5-6-13-9)10(15)17-4;1-12(2,3)17-11(16)14(4)10-7-9(8-15)5-6-13-10/h6-8H,1-5H3;5-7H,8H2,1-4H3;5-7H,1-4H3,(H,13,14,16);5-7,15H,8H2,1-4H3.
What are the key properties of tert-butyl N-[4-(bromomethyl)-2-pyridinyl]-N-methylcarbamate;tert-butyl N-[4-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate;methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-4-carboxylate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate?
tert-butyl N-[4-(bromomethyl)-2-pyridinyl]-N-methylcarbamate;tert-butyl N-[4-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate;methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-4-carboxylate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate has a molecular weight of 1058.04 g/mol, XLogP of 9.75, 8 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(bromomethyl)-2-pyridinyl]-N-methylcarbamate;tert-butyl N-[4-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate;methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-4-carboxylate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate is sourced from PubChem (CID 157479112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).