2-[(3R)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C16H24BFN2O2 — CID 163700525

IUPAC2-[(3R)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2ccc(N3CC[C@@H](F)C3)c(N)c2)OC1(C)C
InChIInChI=1S/C16H24BFN2O2/c1-15(2)16(3,4)22-17(21-15)11-5-6-14(13(19)9-11)20-8-7-12(18)10-20/h5-6,9,12H,7-8,10,19H2,1-4H3/t12-/m1/s1
InChIKeyKAOMYQKRJLKOFR-GFCCVEGCSA-N
MW306.19 g/mol
LogP2.12
Rot. Bonds2

About 2-[(3R)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

2-[(3R)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 163700525) has the molecular formula C16H24BFN2O2 and a molecular weight of 306.19 g/mol. Its IUPAC name is 2-[(3R)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name2-[(3R)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID163700525
Molecular FormulaC16H24BFN2O2
Molecular Weight306.19 g/mol
Exact Mass306.19
IUPAC Name2-[(3R)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2ccc(N3CC[C@@H](F)C3)c(N)c2)OC1(C)C
InChIInChI=1S/C16H24BFN2O2/c1-15(2)16(3,4)22-17(21-15)11-5-6-14(13(19)9-11)20-8-7-12(18)10-20/h5-6,9,12H,7-8,10,19H2,1-4H3/t12-/m1/s1
InChIKeyKAOMYQKRJLKOFR-GFCCVEGCSA-N
XLogP2.12
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3R)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 2-[(3R)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 163700525) is 2-[(3R)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 2-[(3R)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 2-[(3R)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC1(C)OB(c2ccc(N3CC[C@@H](F)C3)c(N)c2)OC1(C)C.
What is the InChIKey of 2-[(3R)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is KAOMYQKRJLKOFR-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H24BFN2O2/c1-15(2)16(3,4)22-17(21-15)11-5-6-14(13(19)9-11)20-8-7-12(18)10-20/h5-6,9,12H,7-8,10,19H2,1-4H3/t12-/m1/s1.
What are the key properties of 2-[(3R)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
2-[(3R)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 306.19 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 163700525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).