tert-butyl N-[3-[4-[2-[4-[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate

C31H39N3O5 — CID 167437354

About tert-butyl N-[3-[4-[2-[4-[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate

tert-butyl N-[3-[4-[2-[4-[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate (PubChem CID 167437354) has the molecular formula C31H39N3O5 and a molecular weight of 533.67 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[2-[4-[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[4-[2-[4-[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate
• PubChem CID: 167437354
• Molecular Formula: C31H39N3O5
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.29
• IUPAC Name: tert-butyl N-[3-[4-[2-[4-[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CC(Oc2ccc(C(C)(C)c3ccc(Oc4nccc(C(C)(C)O)n4)cc3)cc2)C1
• InChI: InChI=1S/C31H39N3O5/c1-29(2,3)39-28(35)33-22-18-25(19-22)37-23-12-8-20(9-13-23)30(4,5)21-10-14-24(15-11-21)38-27-32-17-16-26(34-27)31(6,7)36/h8-17,22,25,36H,18-19H2,1-7H3,(H,33,35)
• InChIKey: HJIFQSXHWOOJEQ-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 102.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[2-[4-[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate?

The IUPAC name of tert-butyl N-[3-[4-[2-[4-[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate (CID 167437354) is tert-butyl N-[3-[4-[2-[4-[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[4-[2-[4-[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[4-[2-[4-[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1CC(Oc2ccc(C(C)(C)c3ccc(Oc4nccc(C(C)(C)O)n4)cc3)cc2)C1.

What is the InChIKey of tert-butyl N-[3-[4-[2-[4-[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate?

The InChIKey is HJIFQSXHWOOJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O5/c1-29(2,3)39-28(35)33-22-18-25(19-22)37-23-12-8-20(9-13-23)30(4,5)21-10-14-24(15-11-21)38-27-32-17-16-26(34-27)31(6,7)36/h8-17,22,25,36H,18-19H2,1-7H3,(H,33,35).

What are the key properties of tert-butyl N-[3-[4-[2-[4-[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate?

tert-butyl N-[3-[4-[2-[4-[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate has a molecular weight of 533.67 g/mol, XLogP of 6.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[4-[2-[4-[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate is sourced from PubChem (CID 167437354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).