methyl 5,6-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-3-carboxylate

C19H29N3O6 — CID 90271245

IUPACmethyl 5,6-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(CNC(=O)OC(C)(C)C)c(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H29N3O6/c1-18(2,3)27-16(24)21-9-12-8-13(15(23)26-7)10-20-14(12)11-22-17(25)28-19(4,5)6/h8,10H,9,11H2,1-7H3,(H,21,24)(H,22,25)
InChIKeyPHEJUMZNHHYXSV-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.92
Rot. Bonds5

About methyl 5,6-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-3-carboxylate

methyl 5,6-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-3-carboxylate (PubChem CID 90271245) has the molecular formula C19H29N3O6 and a molecular weight of 395.46 g/mol. Its IUPAC name is methyl 5,6-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5,6-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-3-carboxylate
PubChem CID90271245
Molecular FormulaC19H29N3O6
Molecular Weight395.46 g/mol
Exact Mass395.21
IUPAC Namemethyl 5,6-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(CNC(=O)OC(C)(C)C)c(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H29N3O6/c1-18(2,3)27-16(24)21-9-12-8-13(15(23)26-7)10-20-14(12)11-22-17(25)28-19(4,5)6/h8,10H,9,11H2,1-7H3,(H,21,24)(H,22,25)
InChIKeyPHEJUMZNHHYXSV-UHFFFAOYSA-N
XLogP2.92
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Methyl 6-methylnicotinate
CID 231548
Methyl 2-[[[2-[[2-(dimethylamino)ethyl]ethylamino]-2-oxoethyl]amino]methyl]-4-pyridinecarboxylate
CID 90094442
6-(Methylcarbamoyl)pyridine-3-carboxylic acid
CID 15185418
Butyl 4-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]benzoate
CID 3698876
Monasnicotinate B
CID 53252801
Monasnicotinate A
CID 53252802
Monasnicotinate C
CID 53252803
Monasnicotinate D
CID 53252804
Methyl 6-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyridine-3-carboxylate
CID 137129866
2-({[(Tert-butoxy)carbonyl]amino}methyl)pyridine-4-carboxylic acid
CID 21949790
Methyl 2-methylnicotinate
CID 7015327
methyl 4-[(E)-2-acetyl-4-oxotridec-1-enyl]-6-propylpyridine-3-carboxylate
CID 171347456

Frequently Asked Questions

What is the IUPAC name of methyl 5,6-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 5,6-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-3-carboxylate (CID 90271245) is methyl 5,6-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5,6-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5,6-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-3-carboxylate is COC(=O)c1cnc(CNC(=O)OC(C)(C)C)c(CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 5,6-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-3-carboxylate?
The InChIKey is PHEJUMZNHHYXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O6/c1-18(2,3)27-16(24)21-9-12-8-13(15(23)26-7)10-20-14(12)11-22-17(25)28-19(4,5)6/h8,10H,9,11H2,1-7H3,(H,21,24)(H,22,25).
What are the key properties of methyl 5,6-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-3-carboxylate?
methyl 5,6-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-3-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,6-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 90271245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).