[(3S,4R)-3-ethoxycarbonyl-4-[[(1R)-1-phenylethyl]amino]pyrrolidin-1-yl]-methylborinic acid

C16H24BN2O3+ — CID 59016650

IUPAC[(3S,4R)-3-ethoxycarbonyl-4-[[(1R)-1-phenylethyl]amino]pyrrolidin-1-yl]-methylborinic acid
SMILES[CH2+]COC(=O)[C@H]1CN(B(C)O)C[C@@H]1N[C@H](C)c1ccccc1
InChIInChI=1S/C16H24BN2O3/c1-4-22-16(20)14-10-19(17(3)21)11-15(14)18-12(2)13-8-6-5-7-9-13/h5-9,12,14-15,18,21H,1,4,10-11H2,2-3H3/q+1/t12-,14+,15+/m1/s1
InChIKeyHLUMQZQMNHRUNF-SNPRPXQTSA-N
MW303.19 g/mol
LogP1.13
Rot. Bonds6

About [(3S,4R)-3-ethoxycarbonyl-4-[[(1R)-1-phenylethyl]amino]pyrrolidin-1-yl]-methylborinic acid

[(3S,4R)-3-ethoxycarbonyl-4-[[(1R)-1-phenylethyl]amino]pyrrolidin-1-yl]-methylborinic acid (PubChem CID 59016650) has the molecular formula C16H24BN2O3+ and a molecular weight of 303.19 g/mol. Its IUPAC name is [(3S,4R)-3-ethoxycarbonyl-4-[[(1R)-1-phenylethyl]amino]pyrrolidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[(3S,4R)-3-ethoxycarbonyl-4-[[(1R)-1-phenylethyl]amino]pyrrolidin-1-yl]-methylborinic acid
PubChem CID59016650
Molecular FormulaC16H24BN2O3+
Molecular Weight303.19 g/mol
Exact Mass303.19
IUPAC Name[(3S,4R)-3-ethoxycarbonyl-4-[[(1R)-1-phenylethyl]amino]pyrrolidin-1-yl]-methylborinic acid
SMILES[CH2+]COC(=O)[C@H]1CN(B(C)O)C[C@@H]1N[C@H](C)c1ccccc1
InChIInChI=1S/C16H24BN2O3/c1-4-22-16(20)14-10-19(17(3)21)11-15(14)18-12(2)13-8-6-5-7-9-13/h5-9,12,14-15,18,21H,1,4,10-11H2,2-3H3/q+1/t12-,14+,15+/m1/s1
InChIKeyHLUMQZQMNHRUNF-SNPRPXQTSA-N
XLogP1.13
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-ethoxycarbonyl-4-[[(1R)-1-phenylethyl]amino]pyrrolidin-1-yl]-methylborinic acid?
The IUPAC name of [(3S,4R)-3-ethoxycarbonyl-4-[[(1R)-1-phenylethyl]amino]pyrrolidin-1-yl]-methylborinic acid (CID 59016650) is [(3S,4R)-3-ethoxycarbonyl-4-[[(1R)-1-phenylethyl]amino]pyrrolidin-1-yl]-methylborinic acid.
What is the SMILES notation for [(3S,4R)-3-ethoxycarbonyl-4-[[(1R)-1-phenylethyl]amino]pyrrolidin-1-yl]-methylborinic acid?
The canonical SMILES for [(3S,4R)-3-ethoxycarbonyl-4-[[(1R)-1-phenylethyl]amino]pyrrolidin-1-yl]-methylborinic acid is [CH2+]COC(=O)[C@H]1CN(B(C)O)C[C@@H]1N[C@H](C)c1ccccc1.
What is the InChIKey of [(3S,4R)-3-ethoxycarbonyl-4-[[(1R)-1-phenylethyl]amino]pyrrolidin-1-yl]-methylborinic acid?
The InChIKey is HLUMQZQMNHRUNF-SNPRPXQTSA-N. The full InChI is InChI=1S/C16H24BN2O3/c1-4-22-16(20)14-10-19(17(3)21)11-15(14)18-12(2)13-8-6-5-7-9-13/h5-9,12,14-15,18,21H,1,4,10-11H2,2-3H3/q+1/t12-,14+,15+/m1/s1.
What are the key properties of [(3S,4R)-3-ethoxycarbonyl-4-[[(1R)-1-phenylethyl]amino]pyrrolidin-1-yl]-methylborinic acid?
[(3S,4R)-3-ethoxycarbonyl-4-[[(1R)-1-phenylethyl]amino]pyrrolidin-1-yl]-methylborinic acid has a molecular weight of 303.19 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-ethoxycarbonyl-4-[[(1R)-1-phenylethyl]amino]pyrrolidin-1-yl]-methylborinic acid is sourced from PubChem (CID 59016650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).