methyl-[(3S,5S)-2-oxo-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidin-1-yl]borinic acid

C15H26BNO4 — CID 59426830

IUPACmethyl-[(3S,5S)-2-oxo-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidin-1-yl]borinic acid
SMILESCB(O)N1C(=O)[C@H](C(C)C)C[C@H]1[C@@H]1C[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C15H26BNO4/c1-8(2)10-6-12(17(14(10)18)16(5)20)13-7-11(9(3)4)15(19)21-13/h8-13,20H,6-7H2,1-5H3/t10-,11-,12-,13-/m0/s1
InChIKeyWOFRLUQYQOMBKG-CYDGBPFRSA-N
MW295.19 g/mol
LogP1.56
Rot. Bonds4

About methyl-[(3S,5S)-2-oxo-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidin-1-yl]borinic acid

methyl-[(3S,5S)-2-oxo-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidin-1-yl]borinic acid (PubChem CID 59426830) has the molecular formula C15H26BNO4 and a molecular weight of 295.19 g/mol. Its IUPAC name is methyl-[(3S,5S)-2-oxo-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidin-1-yl]borinic acid.

Molecular Properties

Compound Namemethyl-[(3S,5S)-2-oxo-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidin-1-yl]borinic acid
PubChem CID59426830
Molecular FormulaC15H26BNO4
Molecular Weight295.19 g/mol
Exact Mass295.20
IUPAC Namemethyl-[(3S,5S)-2-oxo-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidin-1-yl]borinic acid
SMILESCB(O)N1C(=O)[C@H](C(C)C)C[C@H]1[C@@H]1C[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C15H26BNO4/c1-8(2)10-6-12(17(14(10)18)16(5)20)13-7-11(9(3)4)15(19)21-13/h8-13,20H,6-7H2,1-5H3/t10-,11-,12-,13-/m0/s1
InChIKeyWOFRLUQYQOMBKG-CYDGBPFRSA-N
XLogP1.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.19
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl-[(3S,5S)-2-oxo-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidin-1-yl]borinic acid?
The IUPAC name of methyl-[(3S,5S)-2-oxo-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidin-1-yl]borinic acid (CID 59426830) is methyl-[(3S,5S)-2-oxo-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidin-1-yl]borinic acid.
What is the SMILES notation for methyl-[(3S,5S)-2-oxo-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidin-1-yl]borinic acid?
The canonical SMILES for methyl-[(3S,5S)-2-oxo-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidin-1-yl]borinic acid is CB(O)N1C(=O)[C@H](C(C)C)C[C@H]1[C@@H]1C[C@@H](C(C)C)C(=O)O1.
What is the InChIKey of methyl-[(3S,5S)-2-oxo-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidin-1-yl]borinic acid?
The InChIKey is WOFRLUQYQOMBKG-CYDGBPFRSA-N. The full InChI is InChI=1S/C15H26BNO4/c1-8(2)10-6-12(17(14(10)18)16(5)20)13-7-11(9(3)4)15(19)21-13/h8-13,20H,6-7H2,1-5H3/t10-,11-,12-,13-/m0/s1.
What are the key properties of methyl-[(3S,5S)-2-oxo-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidin-1-yl]borinic acid?
methyl-[(3S,5S)-2-oxo-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidin-1-yl]borinic acid has a molecular weight of 295.19 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(3S,5S)-2-oxo-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidin-1-yl]borinic acid is sourced from PubChem (CID 59426830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).