tert-butyl carbamate;ethyl 4-chloro-6-methylpyridine-2-carboxylate;ethyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;methyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;molecular hydrogen

C41H63ClN6O12 — CID 159086690

IUPACtert-butyl carbamate;ethyl 4-chloro-6-methylpyridine-2-carboxylate;ethyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;methyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;molecular hydrogen
SMILESCC(C)(C)OC(N)=O.CCOC(=O)c1cc(Cl)cc(C)n1.CCOC(=O)c1cc(NC(=O)OC(C)(C)C)cc(C)n1.COC(=O)c1cc(NC(=O)OC(C)(C)C)cc(C)n1.[H][H].[H][H]
InChIInChI=1S/C14H20N2O4.C13H18N2O4.C9H10ClNO2.C5H11NO2.2H2/c1-6-19-12(17)11-8-10(7-9(2)15-11)16-13(18)20-14(3,4)5;1-8-6-9(7-10(14-8)11(16)18-5)15-12(17)19-13(2,3)4;1-3-13-9(12)8-5-7(10)4-6(2)11-8;1-5(2,3)8-4(6)7;;/h7-8H,6H2,1-5H3,(H,15,16,18);6-7H,1-5H3,(H,14,15,17);4-5H,3H2,1-2H3;1-3H3,(H2,6,7);2*1H
InChIKeyKBNHJWRWMKFVGT-UHFFFAOYSA-N
MW867.44 g/mol
LogP9.03
Rot. Bonds7

About tert-butyl carbamate;ethyl 4-chloro-6-methylpyridine-2-carboxylate;ethyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;methyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;molecular hydrogen

tert-butyl carbamate;ethyl 4-chloro-6-methylpyridine-2-carboxylate;ethyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;methyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;molecular hydrogen (PubChem CID 159086690) has the molecular formula C41H63ClN6O12 and a molecular weight of 867.44 g/mol. Its IUPAC name is tert-butyl carbamate;ethyl 4-chloro-6-methylpyridine-2-carboxylate;ethyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;methyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl carbamate;ethyl 4-chloro-6-methylpyridine-2-carboxylate;ethyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;methyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;molecular hydrogen
PubChem CID159086690
Molecular FormulaC41H63ClN6O12
Molecular Weight867.44 g/mol
Exact Mass866.42
IUPAC Nametert-butyl carbamate;ethyl 4-chloro-6-methylpyridine-2-carboxylate;ethyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;methyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;molecular hydrogen
SMILESCC(C)(C)OC(N)=O.CCOC(=O)c1cc(Cl)cc(C)n1.CCOC(=O)c1cc(NC(=O)OC(C)(C)C)cc(C)n1.COC(=O)c1cc(NC(=O)OC(C)(C)C)cc(C)n1.[H][H].[H][H]
InChIInChI=1S/C14H20N2O4.C13H18N2O4.C9H10ClNO2.C5H11NO2.2H2/c1-6-19-12(17)11-8-10(7-9(2)15-11)16-13(18)20-14(3,4)5;1-8-6-9(7-10(14-8)11(16)18-5)15-12(17)19-13(2,3)4;1-3-13-9(12)8-5-7(10)4-6(2)11-8;1-5(2,3)8-4(6)7;;/h7-8H,6H2,1-5H3,(H,15,16,18);6-7H,1-5H3,(H,14,15,17);4-5H,3H2,1-2H3;1-3H3,(H2,6,7);2*1H
InChIKeyKBNHJWRWMKFVGT-UHFFFAOYSA-N
XLogP9.03
TPSA246.55 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.44
LogP ≤ 59.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze tert-butyl carbamate;ethyl 4-chloro-6-methylpyridine-2-carboxylate;ethyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;methyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl carbamate;ethyl 4-chloro-6-methylpyridine-2-carboxylate;ethyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;methyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;molecular hydrogen?
The IUPAC name of tert-butyl carbamate;ethyl 4-chloro-6-methylpyridine-2-carboxylate;ethyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;methyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;molecular hydrogen (CID 159086690) is tert-butyl carbamate;ethyl 4-chloro-6-methylpyridine-2-carboxylate;ethyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;methyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;molecular hydrogen.
What is the SMILES notation for tert-butyl carbamate;ethyl 4-chloro-6-methylpyridine-2-carboxylate;ethyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;methyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;molecular hydrogen?
The canonical SMILES for tert-butyl carbamate;ethyl 4-chloro-6-methylpyridine-2-carboxylate;ethyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;methyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;molecular hydrogen is CC(C)(C)OC(N)=O.CCOC(=O)c1cc(Cl)cc(C)n1.CCOC(=O)c1cc(NC(=O)OC(C)(C)C)cc(C)n1.COC(=O)c1cc(NC(=O)OC(C)(C)C)cc(C)n1.[H][H].[H][H].
What is the InChIKey of tert-butyl carbamate;ethyl 4-chloro-6-methylpyridine-2-carboxylate;ethyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;methyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;molecular hydrogen?
The InChIKey is KBNHJWRWMKFVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4.C13H18N2O4.C9H10ClNO2.C5H11NO2.2H2/c1-6-19-12(17)11-8-10(7-9(2)15-11)16-13(18)20-14(3,4)5;1-8-6-9(7-10(14-8)11(16)18-5)15-12(17)19-13(2,3)4;1-3-13-9(12)8-5-7(10)4-6(2)11-8;1-5(2,3)8-4(6)7;;/h7-8H,6H2,1-5H3,(H,15,16,18);6-7H,1-5H3,(H,14,15,17);4-5H,3H2,1-2H3;1-3H3,(H2,6,7);2*1H.
What are the key properties of tert-butyl carbamate;ethyl 4-chloro-6-methylpyridine-2-carboxylate;ethyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;methyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;molecular hydrogen?
tert-butyl carbamate;ethyl 4-chloro-6-methylpyridine-2-carboxylate;ethyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;methyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;molecular hydrogen has a molecular weight of 867.44 g/mol, XLogP of 9.03, 7 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl carbamate;ethyl 4-chloro-6-methylpyridine-2-carboxylate;ethyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;methyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;molecular hydrogen is sourced from PubChem (CID 159086690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).