[(2R)-1-(3-amino-6-phenylbicyclo[2.2.1]heptane-2-carbonyl)pyrrolidin-2-yl]boronic acid

C18H25BN2O3 — CID 59211004

IUPAC[(2R)-1-(3-amino-6-phenylbicyclo[2.2.1]heptane-2-carbonyl)pyrrolidin-2-yl]boronic acid
SMILESNC1C2CC(c3ccccc3)C(C2)C1C(=O)N1CCC[C@H]1B(O)O
InChIInChI=1S/C18H25BN2O3/c20-17-12-9-13(11-5-2-1-3-6-11)14(10-12)16(17)18(22)21-8-4-7-15(21)19(23)24/h1-3,5-6,12-17,23-24H,4,7-10,20H2/t12?,13?,14?,15-,16?,17?/m0/s1
InChIKeyUNPOQMOTYBOBIH-QHIBFGIJSA-N
MW328.22 g/mol
LogP0.76
Rot. Bonds3

About [(2R)-1-(3-amino-6-phenylbicyclo[2.2.1]heptane-2-carbonyl)pyrrolidin-2-yl]boronic acid

[(2R)-1-(3-amino-6-phenylbicyclo[2.2.1]heptane-2-carbonyl)pyrrolidin-2-yl]boronic acid (PubChem CID 59211004) has the molecular formula C18H25BN2O3 and a molecular weight of 328.22 g/mol. Its IUPAC name is [(2R)-1-(3-amino-6-phenylbicyclo[2.2.1]heptane-2-carbonyl)pyrrolidin-2-yl]boronic acid.

Molecular Properties

Compound Name[(2R)-1-(3-amino-6-phenylbicyclo[2.2.1]heptane-2-carbonyl)pyrrolidin-2-yl]boronic acid
PubChem CID59211004
Molecular FormulaC18H25BN2O3
Molecular Weight328.22 g/mol
Exact Mass328.20
IUPAC Name[(2R)-1-(3-amino-6-phenylbicyclo[2.2.1]heptane-2-carbonyl)pyrrolidin-2-yl]boronic acid
SMILESNC1C2CC(c3ccccc3)C(C2)C1C(=O)N1CCC[C@H]1B(O)O
InChIInChI=1S/C18H25BN2O3/c20-17-12-9-13(11-5-2-1-3-6-11)14(10-12)16(17)18(22)21-8-4-7-15(21)19(23)24/h1-3,5-6,12-17,23-24H,4,7-10,20H2/t12?,13?,14?,15-,16?,17?/m0/s1
InChIKeyUNPOQMOTYBOBIH-QHIBFGIJSA-N
XLogP0.76
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.22
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2R)-1-(3-amino-6-phenylbicyclo[2.2.1]heptane-2-carbonyl)pyrrolidin-2-yl]boronic acid 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 [(2R)-1-(3-amino-6-phenylbicyclo[2.2.1]heptane-2-carbonyl)pyrrolidin-2-yl]boronic acid?
The IUPAC name of [(2R)-1-(3-amino-6-phenylbicyclo[2.2.1]heptane-2-carbonyl)pyrrolidin-2-yl]boronic acid (CID 59211004) is [(2R)-1-(3-amino-6-phenylbicyclo[2.2.1]heptane-2-carbonyl)pyrrolidin-2-yl]boronic acid.
What is the SMILES notation for [(2R)-1-(3-amino-6-phenylbicyclo[2.2.1]heptane-2-carbonyl)pyrrolidin-2-yl]boronic acid?
The canonical SMILES for [(2R)-1-(3-amino-6-phenylbicyclo[2.2.1]heptane-2-carbonyl)pyrrolidin-2-yl]boronic acid is NC1C2CC(c3ccccc3)C(C2)C1C(=O)N1CCC[C@H]1B(O)O.
What is the InChIKey of [(2R)-1-(3-amino-6-phenylbicyclo[2.2.1]heptane-2-carbonyl)pyrrolidin-2-yl]boronic acid?
The InChIKey is UNPOQMOTYBOBIH-QHIBFGIJSA-N. The full InChI is InChI=1S/C18H25BN2O3/c20-17-12-9-13(11-5-2-1-3-6-11)14(10-12)16(17)18(22)21-8-4-7-15(21)19(23)24/h1-3,5-6,12-17,23-24H,4,7-10,20H2/t12?,13?,14?,15-,16?,17?/m0/s1.
What are the key properties of [(2R)-1-(3-amino-6-phenylbicyclo[2.2.1]heptane-2-carbonyl)pyrrolidin-2-yl]boronic acid?
[(2R)-1-(3-amino-6-phenylbicyclo[2.2.1]heptane-2-carbonyl)pyrrolidin-2-yl]boronic acid has a molecular weight of 328.22 g/mol, XLogP of 0.76, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-amino-6-phenylbicyclo[2.2.1]heptane-2-carbonyl)pyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 59211004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).