[(3S)-3-aminopyrrolidin-1-yl]-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone

C17H24BFN2O3 — CID 176731519

About [(3S)-3-aminopyrrolidin-1-yl]-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone

[(3S)-3-aminopyrrolidin-1-yl]-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (PubChem CID 176731519) has the molecular formula C17H24BFN2O3 and a molecular weight of 334.20 g/mol. Its IUPAC name is [(3S)-3-aminopyrrolidin-1-yl]-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [(3S)-3-aminopyrrolidin-1-yl]-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
• PubChem CID: 176731519
• Molecular Formula: C17H24BFN2O3
• Molecular Weight: 334.20 g/mol
• Exact Mass: 334.19
• IUPAC Name: [(3S)-3-aminopyrrolidin-1-yl]-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
• SMILES: CC1(C)OB(c2cc(C(=O)N3CC[C@H](N)C3)ccc2F)OC1(C)C
• InChI: InChI=1S/C17H24BFN2O3/c1-16(2)17(3,4)24-18(23-16)13-9-11(5-6-14(13)19)15(22)21-8-7-12(20)10-21/h5-6,9,12H,7-8,10,20H2,1-4H3/t12-/m0/s1
• InChIKey: HTGWVSQIGJMZDV-LBPRGKRZSA-N
• XLogP: 1.30
• TPSA: 64.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.20
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?

The IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (CID 176731519) is [(3S)-3-aminopyrrolidin-1-yl]-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.

What is the SMILES notation for [(3S)-3-aminopyrrolidin-1-yl]-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?

The canonical SMILES for [(3S)-3-aminopyrrolidin-1-yl]-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is CC1(C)OB(c2cc(C(=O)N3CC[C@H](N)C3)ccc2F)OC1(C)C.

What is the InChIKey of [(3S)-3-aminopyrrolidin-1-yl]-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?

The InChIKey is HTGWVSQIGJMZDV-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H24BFN2O3/c1-16(2)17(3,4)24-18(23-16)13-9-11(5-6-14(13)19)15(22)21-8-7-12(20)10-21/h5-6,9,12H,7-8,10,20H2,1-4H3/t12-/m0/s1.

What are the key properties of [(3S)-3-aminopyrrolidin-1-yl]-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?

[(3S)-3-aminopyrrolidin-1-yl]-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone has a molecular weight of 334.20 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-aminopyrrolidin-1-yl]-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is sourced from PubChem (CID 176731519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).