tert-butyl formate;tert-butyl N-methyl-N-[3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]carbamate

C32H38N4O6 — CID 143825626

About tert-butyl formate;tert-butyl N-methyl-N-[3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]carbamate

tert-butyl formate;tert-butyl N-methyl-N-[3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]carbamate (PubChem CID 143825626) has the molecular formula C32H38N4O6 and a molecular weight of 574.68 g/mol. Its IUPAC name is tert-butyl formate;tert-butyl N-methyl-N-[3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl formate;tert-butyl N-methyl-N-[3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]carbamate
• PubChem CID: 143825626
• Molecular Formula: C32H38N4O6
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.28
• IUPAC Name: tert-butyl formate;tert-butyl N-methyl-N-[3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]carbamate
• SMILES: CC(C)(C)OC=O.CN(C(=O)OC(C)(C)C)c1ncccc1-c1cc(Cc2ccc(COc3ccccn3)cc2)no1
• InChI: InChI=1S/C27H28N4O4.C5H10O2/c1-27(2,3)34-26(32)31(4)25-22(8-7-15-29-25)23-17-21(30-35-23)16-19-10-12-20(13-11-19)18-33-24-9-5-6-14-28-24;1-5(2,3)7-4-6/h5-15,17H,16,18H2,1-4H3;4H,1-3H3
• InChIKey: UMVCMYKLQKJFES-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 116.88 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;tert-butyl N-methyl-N-[3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl formate;tert-butyl N-methyl-N-[3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]carbamate (CID 143825626) is tert-butyl formate;tert-butyl N-methyl-N-[3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl formate;tert-butyl N-methyl-N-[3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl formate;tert-butyl N-methyl-N-[3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]carbamate is CC(C)(C)OC=O.CN(C(=O)OC(C)(C)C)c1ncccc1-c1cc(Cc2ccc(COc3ccccn3)cc2)no1.

What is the InChIKey of tert-butyl formate;tert-butyl N-methyl-N-[3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]carbamate?

The InChIKey is UMVCMYKLQKJFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4.C5H10O2/c1-27(2,3)34-26(32)31(4)25-22(8-7-15-29-25)23-17-21(30-35-23)16-19-10-12-20(13-11-19)18-33-24-9-5-6-14-28-24;1-5(2,3)7-4-6/h5-15,17H,16,18H2,1-4H3;4H,1-3H3.

What are the key properties of tert-butyl formate;tert-butyl N-methyl-N-[3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]carbamate?

tert-butyl formate;tert-butyl N-methyl-N-[3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]carbamate has a molecular weight of 574.68 g/mol, XLogP of 6.63, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl formate;tert-butyl N-methyl-N-[3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 143825626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).