tert-butyl (3S)-3-[ethyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]pyrrolidine-1-carboxylate

C24H39BN2O4 — CID 156711364

About tert-butyl (3S)-3-[ethyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[ethyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]pyrrolidine-1-carboxylate (PubChem CID 156711364) has the molecular formula C24H39BN2O4 and a molecular weight of 430.40 g/mol. Its IUPAC name is tert-butyl (3S)-3-[ethyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[ethyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 156711364
• Molecular Formula: C24H39BN2O4
• Molecular Weight: 430.40 g/mol
• Exact Mass: 430.30
• IUPAC Name: tert-butyl (3S)-3-[ethyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]pyrrolidine-1-carboxylate
• SMILES: CCN(Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)[C@H]1CCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C24H39BN2O4/c1-9-26(20-14-15-27(17-20)21(28)29-22(2,3)4)16-18-10-12-19(13-11-18)25-30-23(5,6)24(7,8)31-25/h10-13,20H,9,14-17H2,1-8H3/t20-/m0/s1
• InChIKey: QJVAGPFPOXQGDY-FQEVSTJZSA-N
• XLogP: 3.82
• TPSA: 51.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.40
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[ethyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[ethyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]pyrrolidine-1-carboxylate (CID 156711364) is tert-butyl (3S)-3-[ethyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[ethyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[ethyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]pyrrolidine-1-carboxylate is CCN(Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)[C@H]1CCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (3S)-3-[ethyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]pyrrolidine-1-carboxylate?

The InChIKey is QJVAGPFPOXQGDY-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H39BN2O4/c1-9-26(20-14-15-27(17-20)21(28)29-22(2,3)4)16-18-10-12-19(13-11-18)25-30-23(5,6)24(7,8)31-25/h10-13,20H,9,14-17H2,1-8H3/t20-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[ethyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]pyrrolidine-1-carboxylate?

tert-butyl (3S)-3-[ethyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 430.40 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[ethyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 156711364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).