tert-butyl N-[3-[4-[2-[4-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate

C33H40N4O5 — CID 175849399

About tert-butyl N-[3-[4-[2-[4-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate

tert-butyl N-[3-[4-[2-[4-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate (PubChem CID 175849399) has the molecular formula C33H40N4O5 and a molecular weight of 572.71 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[2-[4-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[4-[2-[4-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate
• PubChem CID: 175849399
• Molecular Formula: C33H40N4O5
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.30
• IUPAC Name: tert-butyl N-[3-[4-[2-[4-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CC(Oc2ccc(C(C)(C)c3ccc(Oc4ncc(N5CC6(COC6)C5)cn4)cc3)cc2)C1
• InChI: InChI=1S/C33H40N4O5/c1-31(2,3)42-30(38)36-24-14-28(15-24)40-26-10-6-22(7-11-26)32(4,5)23-8-12-27(13-9-23)41-29-34-16-25(17-35-29)37-18-33(19-37)20-39-21-33/h6-13,16-17,24,28H,14-15,18-21H2,1-5H3,(H,36,38)
• InChIKey: LUMIIXDAANSADZ-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 95.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[2-[4-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate?

The IUPAC name of tert-butyl N-[3-[4-[2-[4-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate (CID 175849399) is tert-butyl N-[3-[4-[2-[4-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[4-[2-[4-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[4-[2-[4-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1CC(Oc2ccc(C(C)(C)c3ccc(Oc4ncc(N5CC6(COC6)C5)cn4)cc3)cc2)C1.

What is the InChIKey of tert-butyl N-[3-[4-[2-[4-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate?

The InChIKey is LUMIIXDAANSADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O5/c1-31(2,3)42-30(38)36-24-14-28(15-24)40-26-10-6-22(7-11-26)32(4,5)23-8-12-27(13-9-23)41-29-34-16-25(17-35-29)37-18-33(19-37)20-39-21-33/h6-13,16-17,24,28H,14-15,18-21H2,1-5H3,(H,36,38).

What are the key properties of tert-butyl N-[3-[4-[2-[4-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate?

tert-butyl N-[3-[4-[2-[4-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate has a molecular weight of 572.71 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[4-[2-[4-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate is sourced from PubChem (CID 175849399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).