3-[(1S,2S,5R)-2-carboxy-3,6-diazabicyclo[3.2.0]heptan-1-yl]propyl-trihydroxyboranuide

C9H18BN2O5- — CID 162368337

IUPAC3-[(1S,2S,5R)-2-carboxy-3,6-diazabicyclo[3.2.0]heptan-1-yl]propyl-trihydroxyboranuide
SMILESO=C(O)[C@H]1NC[C@@H]2NC[C@@]21CCC[B-](O)(O)O
InChIInChI=1S/C9H18BN2O5/c13-8(14)7-9(2-1-3-10(15,16)17)5-12-6(9)4-11-7/h6-7,11-12,15-17H,1-5H2,(H,13,14)/q-1/t6-,7+,9-/m0/s1
InChIKeyBCFOBXHGEQBWQU-OOZYFLPDSA-N
MW245.06 g/mol
LogP-2.30
Rot. Bonds5

About 3-[(1S,2S,5R)-2-carboxy-3,6-diazabicyclo[3.2.0]heptan-1-yl]propyl-trihydroxyboranuide

3-[(1S,2S,5R)-2-carboxy-3,6-diazabicyclo[3.2.0]heptan-1-yl]propyl-trihydroxyboranuide (PubChem CID 162368337) has the molecular formula C9H18BN2O5- and a molecular weight of 245.06 g/mol. Its IUPAC name is 3-[(1S,2S,5R)-2-carboxy-3,6-diazabicyclo[3.2.0]heptan-1-yl]propyl-trihydroxyboranuide.

Molecular Properties

Compound Name3-[(1S,2S,5R)-2-carboxy-3,6-diazabicyclo[3.2.0]heptan-1-yl]propyl-trihydroxyboranuide
PubChem CID162368337
Molecular FormulaC9H18BN2O5-
Molecular Weight245.06 g/mol
Exact Mass245.13
IUPAC Name3-[(1S,2S,5R)-2-carboxy-3,6-diazabicyclo[3.2.0]heptan-1-yl]propyl-trihydroxyboranuide
SMILESO=C(O)[C@H]1NC[C@@H]2NC[C@@]21CCC[B-](O)(O)O
InChIInChI=1S/C9H18BN2O5/c13-8(14)7-9(2-1-3-10(15,16)17)5-12-6(9)4-11-7/h6-7,11-12,15-17H,1-5H2,(H,13,14)/q-1/t6-,7+,9-/m0/s1
InChIKeyBCFOBXHGEQBWQU-OOZYFLPDSA-N
XLogP-2.30
TPSA122.05 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500245.06
LogP ≤ 5-2.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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 3-[(1S,2S,5R)-2-carboxy-3,6-diazabicyclo[3.2.0]heptan-1-yl]propyl-trihydroxyboranuide?
The IUPAC name of 3-[(1S,2S,5R)-2-carboxy-3,6-diazabicyclo[3.2.0]heptan-1-yl]propyl-trihydroxyboranuide (CID 162368337) is 3-[(1S,2S,5R)-2-carboxy-3,6-diazabicyclo[3.2.0]heptan-1-yl]propyl-trihydroxyboranuide.
What is the SMILES notation for 3-[(1S,2S,5R)-2-carboxy-3,6-diazabicyclo[3.2.0]heptan-1-yl]propyl-trihydroxyboranuide?
The canonical SMILES for 3-[(1S,2S,5R)-2-carboxy-3,6-diazabicyclo[3.2.0]heptan-1-yl]propyl-trihydroxyboranuide is O=C(O)[C@H]1NC[C@@H]2NC[C@@]21CCC[B-](O)(O)O.
What is the InChIKey of 3-[(1S,2S,5R)-2-carboxy-3,6-diazabicyclo[3.2.0]heptan-1-yl]propyl-trihydroxyboranuide?
The InChIKey is BCFOBXHGEQBWQU-OOZYFLPDSA-N. The full InChI is InChI=1S/C9H18BN2O5/c13-8(14)7-9(2-1-3-10(15,16)17)5-12-6(9)4-11-7/h6-7,11-12,15-17H,1-5H2,(H,13,14)/q-1/t6-,7+,9-/m0/s1.
What are the key properties of 3-[(1S,2S,5R)-2-carboxy-3,6-diazabicyclo[3.2.0]heptan-1-yl]propyl-trihydroxyboranuide?
3-[(1S,2S,5R)-2-carboxy-3,6-diazabicyclo[3.2.0]heptan-1-yl]propyl-trihydroxyboranuide has a molecular weight of 245.06 g/mol, XLogP of -2.30, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,5R)-2-carboxy-3,6-diazabicyclo[3.2.0]heptan-1-yl]propyl-trihydroxyboranuide is sourced from PubChem (CID 162368337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).