tert-butyl N-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl]carbamate;diethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]pyridine-2,6-dicarboxylate

C32H48N4O12 — CID 157310540

About tert-butyl N-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl]carbamate;diethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]pyridine-2,6-dicarboxylate

tert-butyl N-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl]carbamate;diethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]pyridine-2,6-dicarboxylate (PubChem CID 157310540) has the molecular formula C32H48N4O12 and a molecular weight of 680.75 g/mol. Its IUPAC name is tert-butyl N-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl]carbamate;diethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]pyridine-2,6-dicarboxylate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl]carbamate;diethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]pyridine-2,6-dicarboxylate
• PubChem CID: 157310540
• Molecular Formula: C32H48N4O12
• Molecular Weight: 680.75 g/mol
• Exact Mass: 680.33
• IUPAC Name: tert-butyl N-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl]carbamate;diethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]pyridine-2,6-dicarboxylate
• SMILES: CC(C)(C)OC(=O)NCCOc1cc(CO)nc(CO)c1.CCOC(=O)c1cc(OCCNC(=O)OC(C)(C)C)cc(C(=O)OCC)n1
• InChI: InChI=1S/C18H26N2O7.C14H22N2O5/c1-6-24-15(21)13-10-12(11-14(20-13)16(22)25-7-2)26-9-8-19-17(23)27-18(3,4)5;1-14(2,3)21-13(19)15-4-5-20-12-6-10(8-17)16-11(7-12)9-18/h10-11H,6-9H2,1-5H3,(H,19,23);6-7,17-18H,4-5,8-9H2,1-3H3,(H,15,19)
• InChIKey: BCZIQVAMZZQPRH-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 213.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.75
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl]carbamate;diethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]pyridine-2,6-dicarboxylate?

The IUPAC name of tert-butyl N-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl]carbamate;diethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]pyridine-2,6-dicarboxylate (CID 157310540) is tert-butyl N-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl]carbamate;diethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]pyridine-2,6-dicarboxylate.

What is the SMILES notation for tert-butyl N-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl]carbamate;diethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]pyridine-2,6-dicarboxylate?

The canonical SMILES for tert-butyl N-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl]carbamate;diethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]pyridine-2,6-dicarboxylate is CC(C)(C)OC(=O)NCCOc1cc(CO)nc(CO)c1.CCOC(=O)c1cc(OCCNC(=O)OC(C)(C)C)cc(C(=O)OCC)n1.

What is the InChIKey of tert-butyl N-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl]carbamate;diethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]pyridine-2,6-dicarboxylate?

The InChIKey is BCZIQVAMZZQPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O7.C14H22N2O5/c1-6-24-15(21)13-10-12(11-14(20-13)16(22)25-7-2)26-9-8-19-17(23)27-18(3,4)5;1-14(2,3)21-13(19)15-4-5-20-12-6-10(8-17)16-11(7-12)9-18/h10-11H,6-9H2,1-5H3,(H,19,23);6-7,17-18H,4-5,8-9H2,1-3H3,(H,15,19).

What are the key properties of tert-butyl N-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl]carbamate;diethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]pyridine-2,6-dicarboxylate?

tert-butyl N-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl]carbamate;diethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]pyridine-2,6-dicarboxylate has a molecular weight of 680.75 g/mol, XLogP of 3.31, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl]carbamate;diethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]pyridine-2,6-dicarboxylate is sourced from PubChem (CID 157310540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).