tert-butyl N-[3-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-N-methylcarbamate

C30H40BrN3O3 — CID 11433056

About tert-butyl N-[3-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-N-methylcarbamate

tert-butyl N-[3-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-N-methylcarbamate (PubChem CID 11433056) has the molecular formula C30H40BrN3O3 and a molecular weight of 570.57 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-N-methylcarbamate
• PubChem CID: 11433056
• Molecular Formula: C30H40BrN3O3
• Molecular Weight: 570.57 g/mol
• Exact Mass: 569.23
• IUPAC Name: tert-butyl N-[3-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-N-methylcarbamate
• SMILES: CN(C(=O)OC(C)(C)C)C(CCN1CCC2(CC1)CCN(Cc1ccc(Br)cc1)C2=O)c1ccccc1
• InChI: InChI=1S/C30H40BrN3O3/c1-29(2,3)37-28(36)32(4)26(24-8-6-5-7-9-24)14-18-33-19-15-30(16-20-33)17-21-34(27(30)35)22-23-10-12-25(31)13-11-23/h5-13,26H,14-22H2,1-4H3
• InChIKey: MEPGXYXAWTXCAQ-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.57
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[3-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-N-methylcarbamate (CID 11433056) is tert-butyl N-[3-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[3-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[3-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C(CCN1CCC2(CC1)CCN(Cc1ccc(Br)cc1)C2=O)c1ccccc1.

What is the InChIKey of tert-butyl N-[3-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-N-methylcarbamate?

The InChIKey is MEPGXYXAWTXCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40BrN3O3/c1-29(2,3)37-28(36)32(4)26(24-8-6-5-7-9-24)14-18-33-19-15-30(16-20-33)17-21-34(27(30)35)22-23-10-12-25(31)13-11-23/h5-13,26H,14-22H2,1-4H3.

What are the key properties of tert-butyl N-[3-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-N-methylcarbamate?

tert-butyl N-[3-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-N-methylcarbamate has a molecular weight of 570.57 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-N-methylcarbamate is sourced from PubChem (CID 11433056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).