[(2R)-1-[(1S,2R,3S,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carbonyl]pyrrolidin-2-yl]boronic acid

C12H19BN2O3 — CID 23232790

IUPAC[(2R)-1-[(1S,2R,3S,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carbonyl]pyrrolidin-2-yl]boronic acid
SMILESN[C@@H]1[C@H](C(=O)N2CCC[C@H]2B(O)O)[C@@H]2C=C[C@@H]1C2
InChIInChI=1S/C12H19BN2O3/c14-11-8-4-3-7(6-8)10(11)12(16)15-5-1-2-9(15)13(17)18/h3-4,7-11,17-18H,1-2,5-6,14H2/t7-,8-,9+,10-,11+/m1/s1
InChIKeyCALQLUWXHWBBHP-NZFPMDFQSA-N
MW250.11 g/mol
LogP-0.86
Rot. Bonds2

About [(2R)-1-[(1S,2R,3S,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carbonyl]pyrrolidin-2-yl]boronic acid

[(2R)-1-[(1S,2R,3S,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carbonyl]pyrrolidin-2-yl]boronic acid (PubChem CID 23232790) has the molecular formula C12H19BN2O3 and a molecular weight of 250.11 g/mol. Its IUPAC name is [(2R)-1-[(1S,2R,3S,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carbonyl]pyrrolidin-2-yl]boronic acid.

Molecular Properties

Compound Name[(2R)-1-[(1S,2R,3S,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carbonyl]pyrrolidin-2-yl]boronic acid
PubChem CID23232790
Molecular FormulaC12H19BN2O3
Molecular Weight250.11 g/mol
Exact Mass250.15
IUPAC Name[(2R)-1-[(1S,2R,3S,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carbonyl]pyrrolidin-2-yl]boronic acid
SMILESN[C@@H]1[C@H](C(=O)N2CCC[C@H]2B(O)O)[C@@H]2C=C[C@@H]1C2
InChIInChI=1S/C12H19BN2O3/c14-11-8-4-3-7(6-8)10(11)12(16)15-5-1-2-9(15)13(17)18/h3-4,7-11,17-18H,1-2,5-6,14H2/t7-,8-,9+,10-,11+/m1/s1
InChIKeyCALQLUWXHWBBHP-NZFPMDFQSA-N
XLogP-0.86
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.11
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(1S,2R,3S,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carbonyl]pyrrolidin-2-yl]boronic acid?
The IUPAC name of [(2R)-1-[(1S,2R,3S,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carbonyl]pyrrolidin-2-yl]boronic acid (CID 23232790) is [(2R)-1-[(1S,2R,3S,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carbonyl]pyrrolidin-2-yl]boronic acid.
What is the SMILES notation for [(2R)-1-[(1S,2R,3S,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carbonyl]pyrrolidin-2-yl]boronic acid?
The canonical SMILES for [(2R)-1-[(1S,2R,3S,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carbonyl]pyrrolidin-2-yl]boronic acid is N[C@@H]1[C@H](C(=O)N2CCC[C@H]2B(O)O)[C@@H]2C=C[C@@H]1C2.
What is the InChIKey of [(2R)-1-[(1S,2R,3S,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carbonyl]pyrrolidin-2-yl]boronic acid?
The InChIKey is CALQLUWXHWBBHP-NZFPMDFQSA-N. The full InChI is InChI=1S/C12H19BN2O3/c14-11-8-4-3-7(6-8)10(11)12(16)15-5-1-2-9(15)13(17)18/h3-4,7-11,17-18H,1-2,5-6,14H2/t7-,8-,9+,10-,11+/m1/s1.
What are the key properties of [(2R)-1-[(1S,2R,3S,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carbonyl]pyrrolidin-2-yl]boronic acid?
[(2R)-1-[(1S,2R,3S,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carbonyl]pyrrolidin-2-yl]boronic acid has a molecular weight of 250.11 g/mol, XLogP of -0.86, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(1S,2R,3S,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carbonyl]pyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 23232790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).