tert-butyl 1-[(3-fluoro-5-methoxyphenyl)methyl]-2-oxo-3-(4-pyrazolidin-4-ylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate

C29H38FN5O4 — CID 155921998

About tert-butyl 1-[(3-fluoro-5-methoxyphenyl)methyl]-2-oxo-3-(4-pyrazolidin-4-ylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate

tert-butyl 1-[(3-fluoro-5-methoxyphenyl)methyl]-2-oxo-3-(4-pyrazolidin-4-ylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate (PubChem CID 155921998) has the molecular formula C29H38FN5O4 and a molecular weight of 539.65 g/mol. Its IUPAC name is tert-butyl 1-[(3-fluoro-5-methoxyphenyl)methyl]-2-oxo-3-(4-pyrazolidin-4-ylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[(3-fluoro-5-methoxyphenyl)methyl]-2-oxo-3-(4-pyrazolidin-4-ylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate
• PubChem CID: 155921998
• Molecular Formula: C29H38FN5O4
• Molecular Weight: 539.65 g/mol
• Exact Mass: 539.29
• IUPAC Name: tert-butyl 1-[(3-fluoro-5-methoxyphenyl)methyl]-2-oxo-3-(4-pyrazolidin-4-ylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate
• SMILES: COc1cc(F)cc(CN2C(=O)N(c3ccc(C4CNNC4)cc3)CC23CCN(C(=O)OC(C)(C)C)CC3)c1
• InChI: InChI=1S/C29H38FN5O4/c1-28(2,3)39-27(37)33-11-9-29(10-12-33)19-34(24-7-5-21(6-8-24)22-16-31-32-17-22)26(36)35(29)18-20-13-23(30)15-25(14-20)38-4/h5-8,13-15,22,31-32H,9-12,16-19H2,1-4H3
• InChIKey: BMZZRGAHRYSXMZ-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.65
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(3-fluoro-5-methoxyphenyl)methyl]-2-oxo-3-(4-pyrazolidin-4-ylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate?

The IUPAC name of tert-butyl 1-[(3-fluoro-5-methoxyphenyl)methyl]-2-oxo-3-(4-pyrazolidin-4-ylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate (CID 155921998) is tert-butyl 1-[(3-fluoro-5-methoxyphenyl)methyl]-2-oxo-3-(4-pyrazolidin-4-ylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate.

What is the SMILES notation for tert-butyl 1-[(3-fluoro-5-methoxyphenyl)methyl]-2-oxo-3-(4-pyrazolidin-4-ylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate?

The canonical SMILES for tert-butyl 1-[(3-fluoro-5-methoxyphenyl)methyl]-2-oxo-3-(4-pyrazolidin-4-ylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate is COc1cc(F)cc(CN2C(=O)N(c3ccc(C4CNNC4)cc3)CC23CCN(C(=O)OC(C)(C)C)CC3)c1.

What is the InChIKey of tert-butyl 1-[(3-fluoro-5-methoxyphenyl)methyl]-2-oxo-3-(4-pyrazolidin-4-ylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate?

The InChIKey is BMZZRGAHRYSXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN5O4/c1-28(2,3)39-27(37)33-11-9-29(10-12-33)19-34(24-7-5-21(6-8-24)22-16-31-32-17-22)26(36)35(29)18-20-13-23(30)15-25(14-20)38-4/h5-8,13-15,22,31-32H,9-12,16-19H2,1-4H3.

What are the key properties of tert-butyl 1-[(3-fluoro-5-methoxyphenyl)methyl]-2-oxo-3-(4-pyrazolidin-4-ylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate?

tert-butyl 1-[(3-fluoro-5-methoxyphenyl)methyl]-2-oxo-3-(4-pyrazolidin-4-ylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate has a molecular weight of 539.65 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[(3-fluoro-5-methoxyphenyl)methyl]-2-oxo-3-(4-pyrazolidin-4-ylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 155921998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).