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

C12H20BN3O2 — CID 90464808

IUPAC[(2R)-1-[(1R,2S,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carbonyl]pyrrolidin-2-yl]boronamidic acid
SMILESNB(O)[C@@H]1CCCN1C(=O)[C@@H]1[C@H](N)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C12H20BN3O2/c14-11-8-4-3-7(6-8)10(11)12(17)16-5-1-2-9(16)13(15)18/h3-4,7-11,18H,1-2,5-6,14-15H2/t7-,8+,9-,10-,11+/m0/s1
InChIKeyPXLMILXUNWDVKK-HPENLJRUSA-N
MW249.12 g/mol
LogP-0.89
Rot. Bonds2

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

[(2R)-1-[(1R,2S,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carbonyl]pyrrolidin-2-yl]boronamidic acid (PubChem CID 90464808) has the molecular formula C12H20BN3O2 and a molecular weight of 249.12 g/mol. Its IUPAC name is [(2R)-1-[(1R,2S,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carbonyl]pyrrolidin-2-yl]boronamidic acid.

Molecular Properties

Compound Name[(2R)-1-[(1R,2S,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carbonyl]pyrrolidin-2-yl]boronamidic acid
PubChem CID90464808
Molecular FormulaC12H20BN3O2
Molecular Weight249.12 g/mol
Exact Mass249.16
IUPAC Name[(2R)-1-[(1R,2S,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carbonyl]pyrrolidin-2-yl]boronamidic acid
SMILESNB(O)[C@@H]1CCCN1C(=O)[C@@H]1[C@H](N)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C12H20BN3O2/c14-11-8-4-3-7(6-8)10(11)12(17)16-5-1-2-9(16)13(15)18/h3-4,7-11,18H,1-2,5-6,14-15H2/t7-,8+,9-,10-,11+/m0/s1
InChIKeyPXLMILXUNWDVKK-HPENLJRUSA-N
XLogP-0.89
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.12
LogP ≤ 5-0.89
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-[(1R,2S,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carbonyl]pyrrolidin-2-yl]boronamidic acid?
The IUPAC name of [(2R)-1-[(1R,2S,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carbonyl]pyrrolidin-2-yl]boronamidic acid (CID 90464808) is [(2R)-1-[(1R,2S,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carbonyl]pyrrolidin-2-yl]boronamidic acid.
What is the SMILES notation for [(2R)-1-[(1R,2S,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carbonyl]pyrrolidin-2-yl]boronamidic acid?
The canonical SMILES for [(2R)-1-[(1R,2S,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carbonyl]pyrrolidin-2-yl]boronamidic acid is NB(O)[C@@H]1CCCN1C(=O)[C@@H]1[C@H](N)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of [(2R)-1-[(1R,2S,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carbonyl]pyrrolidin-2-yl]boronamidic acid?
The InChIKey is PXLMILXUNWDVKK-HPENLJRUSA-N. The full InChI is InChI=1S/C12H20BN3O2/c14-11-8-4-3-7(6-8)10(11)12(17)16-5-1-2-9(16)13(15)18/h3-4,7-11,18H,1-2,5-6,14-15H2/t7-,8+,9-,10-,11+/m0/s1.
What are the key properties of [(2R)-1-[(1R,2S,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carbonyl]pyrrolidin-2-yl]boronamidic acid?
[(2R)-1-[(1R,2S,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carbonyl]pyrrolidin-2-yl]boronamidic acid has a molecular weight of 249.12 g/mol, XLogP of -0.89, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(1R,2S,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carbonyl]pyrrolidin-2-yl]boronamidic acid is sourced from PubChem (CID 90464808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).