[4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-yl]methyl]phenyl]carbamic acid;hydrobromide

C31H44BrN3O4 — CID 87651962

About [4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-yl]methyl]phenyl]carbamic acid;hydrobromide

[4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-yl]methyl]phenyl]carbamic acid;hydrobromide (PubChem CID 87651962) has the molecular formula C31H44BrN3O4 and a molecular weight of 602.61 g/mol. Its IUPAC name is [4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-yl]methyl]phenyl]carbamic acid;hydrobromide.

Molecular Properties

• Compound Name: [4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-yl]methyl]phenyl]carbamic acid;hydrobromide
• PubChem CID: 87651962
• Molecular Formula: C31H44BrN3O4
• Molecular Weight: 602.61 g/mol
• Exact Mass: 601.25
• IUPAC Name: [4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-yl]methyl]phenyl]carbamic acid;hydrobromide
• SMILES: Br.[H]/N=C1\C(Cc2ccc(NC(=O)O)cc2)C(CCC)CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C31H43N3O4.BrH/c1-8-9-20-17-34(28(32)23(20)14-19-10-12-22(13-11-19)33-29(37)38)18-26(35)21-15-24(30(2,3)4)27(36)25(16-21)31(5,6)7;/h10-13,15-16,20,23,32-33,36H,8-9,14,17-18H2,1-7H3,(H,37,38);1H/b32-28+
• InChIKey: QCZMJICFLPNLBQ-UWBDHQDESA-N
• XLogP: 7.41
• TPSA: 113.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.61
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-yl]methyl]phenyl]carbamic acid;hydrobromide?

The IUPAC name of [4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-yl]methyl]phenyl]carbamic acid;hydrobromide (CID 87651962) is [4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-yl]methyl]phenyl]carbamic acid;hydrobromide.

What is the SMILES notation for [4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-yl]methyl]phenyl]carbamic acid;hydrobromide?

The canonical SMILES for [4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-yl]methyl]phenyl]carbamic acid;hydrobromide is Br.[H]/N=C1\C(Cc2ccc(NC(=O)O)cc2)C(CCC)CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.

What is the InChIKey of [4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-yl]methyl]phenyl]carbamic acid;hydrobromide?

The InChIKey is QCZMJICFLPNLBQ-UWBDHQDESA-N. The full InChI is InChI=1S/C31H43N3O4.BrH/c1-8-9-20-17-34(28(32)23(20)14-19-10-12-22(13-11-19)33-29(37)38)18-26(35)21-15-24(30(2,3)4)27(36)25(16-21)31(5,6)7;/h10-13,15-16,20,23,32-33,36H,8-9,14,17-18H2,1-7H3,(H,37,38);1H/b32-28+;.

What are the key properties of [4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-yl]methyl]phenyl]carbamic acid;hydrobromide?

[4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-yl]methyl]phenyl]carbamic acid;hydrobromide has a molecular weight of 602.61 g/mol, XLogP of 7.41, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-yl]methyl]phenyl]carbamic acid;hydrobromide is sourced from PubChem (CID 87651962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).