[(2R)-1-[2-[[(3R)-3-benzylpyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid

C17H26BN3O3 — CID 11998064

IUPAC[(2R)-1-[2-[[(3R)-3-benzylpyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid
SMILESO=C(CN[C@]1(Cc2ccccc2)CCNC1)N1CCC[C@H]1B(O)O
InChIInChI=1S/C17H26BN3O3/c22-16(21-10-4-7-15(21)18(23)24)12-20-17(8-9-19-13-17)11-14-5-2-1-3-6-14/h1-3,5-6,15,19-20,23-24H,4,7-13H2/t15-,17-/m0/s1
InChIKeyYXARDGXMSWSMIR-RDJZCZTQSA-N
MW331.22 g/mol
LogP-0.45
Rot. Bonds6

About [(2R)-1-[2-[[(3R)-3-benzylpyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid

[(2R)-1-[2-[[(3R)-3-benzylpyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid (PubChem CID 11998064) has the molecular formula C17H26BN3O3 and a molecular weight of 331.22 g/mol. Its IUPAC name is [(2R)-1-[2-[[(3R)-3-benzylpyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid.

Molecular Properties

Compound Name[(2R)-1-[2-[[(3R)-3-benzylpyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid
PubChem CID11998064
Molecular FormulaC17H26BN3O3
Molecular Weight331.22 g/mol
Exact Mass331.21
IUPAC Name[(2R)-1-[2-[[(3R)-3-benzylpyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid
SMILESO=C(CN[C@]1(Cc2ccccc2)CCNC1)N1CCC[C@H]1B(O)O
InChIInChI=1S/C17H26BN3O3/c22-16(21-10-4-7-15(21)18(23)24)12-20-17(8-9-19-13-17)11-14-5-2-1-3-6-14/h1-3,5-6,15,19-20,23-24H,4,7-13H2/t15-,17-/m0/s1
InChIKeyYXARDGXMSWSMIR-RDJZCZTQSA-N
XLogP-0.45
TPSA84.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 5-0.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 [(2R)-1-[2-[[(3R)-3-benzylpyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid?
The IUPAC name of [(2R)-1-[2-[[(3R)-3-benzylpyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid (CID 11998064) is [(2R)-1-[2-[[(3R)-3-benzylpyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid.
What is the SMILES notation for [(2R)-1-[2-[[(3R)-3-benzylpyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid?
The canonical SMILES for [(2R)-1-[2-[[(3R)-3-benzylpyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid is O=C(CN[C@]1(Cc2ccccc2)CCNC1)N1CCC[C@H]1B(O)O.
What is the InChIKey of [(2R)-1-[2-[[(3R)-3-benzylpyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid?
The InChIKey is YXARDGXMSWSMIR-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H26BN3O3/c22-16(21-10-4-7-15(21)18(23)24)12-20-17(8-9-19-13-17)11-14-5-2-1-3-6-14/h1-3,5-6,15,19-20,23-24H,4,7-13H2/t15-,17-/m0/s1.
What are the key properties of [(2R)-1-[2-[[(3R)-3-benzylpyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid?
[(2R)-1-[2-[[(3R)-3-benzylpyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid has a molecular weight of 331.22 g/mol, XLogP of -0.45, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-[[(3R)-3-benzylpyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 11998064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).