tert-butyl N-[3-[4-[2-[4-[1-(6-chloro-5-fluoropyrimidin-4-yl)ethoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate

C30H35ClFN3O4 — CID 176626079

About tert-butyl N-[3-[4-[2-[4-[1-(6-chloro-5-fluoropyrimidin-4-yl)ethoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate

tert-butyl N-[3-[4-[2-[4-[1-(6-chloro-5-fluoropyrimidin-4-yl)ethoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate (PubChem CID 176626079) has the molecular formula C30H35ClFN3O4 and a molecular weight of 556.08 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[2-[4-[1-(6-chloro-5-fluoropyrimidin-4-yl)ethoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[4-[2-[4-[1-(6-chloro-5-fluoropyrimidin-4-yl)ethoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate
• PubChem CID: 176626079
• Molecular Formula: C30H35ClFN3O4
• Molecular Weight: 556.08 g/mol
• Exact Mass: 555.23
• IUPAC Name: tert-butyl N-[3-[4-[2-[4-[1-(6-chloro-5-fluoropyrimidin-4-yl)ethoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate
• SMILES: CC(Oc1ccc(C(C)(C)c2ccc(OC3CC(NC(=O)OC(C)(C)C)C3)cc2)cc1)c1ncnc(Cl)c1F
• InChI: InChI=1S/C30H35ClFN3O4/c1-18(26-25(32)27(31)34-17-33-26)37-22-11-7-19(8-12-22)30(5,6)20-9-13-23(14-10-20)38-24-15-21(16-24)35-28(36)39-29(2,3)4/h7-14,17-18,21,24H,15-16H2,1-6H3,(H,35,36)
• InChIKey: SKXJWZMDSPUSIA-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 82.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.08
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[2-[4-[1-(6-chloro-5-fluoropyrimidin-4-yl)ethoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate?

The IUPAC name of tert-butyl N-[3-[4-[2-[4-[1-(6-chloro-5-fluoropyrimidin-4-yl)ethoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate (CID 176626079) is tert-butyl N-[3-[4-[2-[4-[1-(6-chloro-5-fluoropyrimidin-4-yl)ethoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[4-[2-[4-[1-(6-chloro-5-fluoropyrimidin-4-yl)ethoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[4-[2-[4-[1-(6-chloro-5-fluoropyrimidin-4-yl)ethoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate is CC(Oc1ccc(C(C)(C)c2ccc(OC3CC(NC(=O)OC(C)(C)C)C3)cc2)cc1)c1ncnc(Cl)c1F.

What is the InChIKey of tert-butyl N-[3-[4-[2-[4-[1-(6-chloro-5-fluoropyrimidin-4-yl)ethoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate?

The InChIKey is SKXJWZMDSPUSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClFN3O4/c1-18(26-25(32)27(31)34-17-33-26)37-22-11-7-19(8-12-22)30(5,6)20-9-13-23(14-10-20)38-24-15-21(16-24)35-28(36)39-29(2,3)4/h7-14,17-18,21,24H,15-16H2,1-6H3,(H,35,36).

What are the key properties of tert-butyl N-[3-[4-[2-[4-[1-(6-chloro-5-fluoropyrimidin-4-yl)ethoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate?

tert-butyl N-[3-[4-[2-[4-[1-(6-chloro-5-fluoropyrimidin-4-yl)ethoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate has a molecular weight of 556.08 g/mol, XLogP of 7.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[4-[2-[4-[1-(6-chloro-5-fluoropyrimidin-4-yl)ethoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate is sourced from PubChem (CID 176626079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).