3-[(2S,3R)-2-carboxypyrrolidin-3-yl]propyl-trihydroxyboranuide

C8H17BNO5- — CID 162368336

IUPAC3-[(2S,3R)-2-carboxypyrrolidin-3-yl]propyl-trihydroxyboranuide
SMILESO=C(O)[C@H]1NCC[C@H]1CCC[B-](O)(O)O
InChIInChI=1S/C8H17BNO5/c11-8(12)7-6(3-5-10-7)2-1-4-9(13,14)15/h6-7,10,13-15H,1-5H2,(H,11,12)/q-1/t6-,7+/m1/s1
InChIKeySKGPQQUJOITTRF-RQJHMYQMSA-N
MW218.04 g/mol
LogP-1.25
Rot. Bonds5

About 3-[(2S,3R)-2-carboxypyrrolidin-3-yl]propyl-trihydroxyboranuide

3-[(2S,3R)-2-carboxypyrrolidin-3-yl]propyl-trihydroxyboranuide (PubChem CID 162368336) has the molecular formula C8H17BNO5- and a molecular weight of 218.04 g/mol. Its IUPAC name is 3-[(2S,3R)-2-carboxypyrrolidin-3-yl]propyl-trihydroxyboranuide.

Molecular Properties

Compound Name3-[(2S,3R)-2-carboxypyrrolidin-3-yl]propyl-trihydroxyboranuide
PubChem CID162368336
Molecular FormulaC8H17BNO5-
Molecular Weight218.04 g/mol
Exact Mass218.12
IUPAC Name3-[(2S,3R)-2-carboxypyrrolidin-3-yl]propyl-trihydroxyboranuide
SMILESO=C(O)[C@H]1NCC[C@H]1CCC[B-](O)(O)O
InChIInChI=1S/C8H17BNO5/c11-8(12)7-6(3-5-10-7)2-1-4-9(13,14)15/h6-7,10,13-15H,1-5H2,(H,11,12)/q-1/t6-,7+/m1/s1
InChIKeySKGPQQUJOITTRF-RQJHMYQMSA-N
XLogP-1.25
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.04
LogP ≤ 5-1.25
H-Bond Donors ≤ 55
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 3-[(2S,3R)-2-carboxypyrrolidin-3-yl]propyl-trihydroxyboranuide?
The IUPAC name of 3-[(2S,3R)-2-carboxypyrrolidin-3-yl]propyl-trihydroxyboranuide (CID 162368336) is 3-[(2S,3R)-2-carboxypyrrolidin-3-yl]propyl-trihydroxyboranuide.
What is the SMILES notation for 3-[(2S,3R)-2-carboxypyrrolidin-3-yl]propyl-trihydroxyboranuide?
The canonical SMILES for 3-[(2S,3R)-2-carboxypyrrolidin-3-yl]propyl-trihydroxyboranuide is O=C(O)[C@H]1NCC[C@H]1CCC[B-](O)(O)O.
What is the InChIKey of 3-[(2S,3R)-2-carboxypyrrolidin-3-yl]propyl-trihydroxyboranuide?
The InChIKey is SKGPQQUJOITTRF-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H17BNO5/c11-8(12)7-6(3-5-10-7)2-1-4-9(13,14)15/h6-7,10,13-15H,1-5H2,(H,11,12)/q-1/t6-,7+/m1/s1.
What are the key properties of 3-[(2S,3R)-2-carboxypyrrolidin-3-yl]propyl-trihydroxyboranuide?
3-[(2S,3R)-2-carboxypyrrolidin-3-yl]propyl-trihydroxyboranuide has a molecular weight of 218.04 g/mol, XLogP of -1.25, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R)-2-carboxypyrrolidin-3-yl]propyl-trihydroxyboranuide is sourced from PubChem (CID 162368336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).