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

C17H24BFN2O3 — CID 176731091

IUPAC[(3R)-3-aminopyrrolidin-1-yl]-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILESCC1(C)OB(c2ccc(C(=O)N3CC[C@@H](N)C3)c(F)c2)OC1(C)C
InChIInChI=1S/C17H24BFN2O3/c1-16(2)17(3,4)24-18(23-16)11-5-6-13(14(19)9-11)15(22)21-8-7-12(20)10-21/h5-6,9,12H,7-8,10,20H2,1-4H3/t12-/m1/s1
InChIKeyVVJNXMXERNJUEY-GFCCVEGCSA-N
MW334.20 g/mol
LogP1.30
Rot. Bonds2

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

[(3R)-3-aminopyrrolidin-1-yl]-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (PubChem CID 176731091) has the molecular formula C17H24BFN2O3 and a molecular weight of 334.20 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-aminopyrrolidin-1-yl]-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
PubChem CID176731091
Molecular FormulaC17H24BFN2O3
Molecular Weight334.20 g/mol
Exact Mass334.19
IUPAC Name[(3R)-3-aminopyrrolidin-1-yl]-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILESCC1(C)OB(c2ccc(C(=O)N3CC[C@@H](N)C3)c(F)c2)OC1(C)C
InChIInChI=1S/C17H24BFN2O3/c1-16(2)17(3,4)24-18(23-16)11-5-6-13(14(19)9-11)15(22)21-8-7-12(20)10-21/h5-6,9,12H,7-8,10,20H2,1-4H3/t12-/m1/s1
InChIKeyVVJNXMXERNJUEY-GFCCVEGCSA-N
XLogP1.30
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (CID 176731091) is [(3R)-3-aminopyrrolidin-1-yl]-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.
What is the SMILES notation for [(3R)-3-aminopyrrolidin-1-yl]-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The canonical SMILES for [(3R)-3-aminopyrrolidin-1-yl]-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is CC1(C)OB(c2ccc(C(=O)N3CC[C@@H](N)C3)c(F)c2)OC1(C)C.
What is the InChIKey of [(3R)-3-aminopyrrolidin-1-yl]-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The InChIKey is VVJNXMXERNJUEY-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H24BFN2O3/c1-16(2)17(3,4)24-18(23-16)11-5-6-13(14(19)9-11)15(22)21-8-7-12(20)10-21/h5-6,9,12H,7-8,10,20H2,1-4H3/t12-/m1/s1.
What are the key properties of [(3R)-3-aminopyrrolidin-1-yl]-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
[(3R)-3-aminopyrrolidin-1-yl]-[2-fluoro-4-(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 [(3R)-3-aminopyrrolidin-1-yl]-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is sourced from PubChem (CID 176731091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).