[(5R)-5-carboxy-5-(methylamino)-7-piperidin-1-ylheptyl]-trihydroxyboranuide

C14H30BN2O5- — CID 71295762

IUPAC[(5R)-5-carboxy-5-(methylamino)-7-piperidin-1-ylheptyl]-trihydroxyboranuide
SMILESCN[C@](CCCC[B-](O)(O)O)(CCN1CCCCC1)C(=O)O
InChIInChI=1S/C14H30BN2O5/c1-16-14(13(18)19,7-3-4-9-15(20,21)22)8-12-17-10-5-2-6-11-17/h16,20-22H,2-12H2,1H3,(H,18,19)/q-1/t14-/m1/s1
InChIKeyXUSDRKPOXSYXRQ-CQSZACIVSA-N
MW317.22 g/mol
LogP-0.01
Rot. Bonds10

About [(5R)-5-carboxy-5-(methylamino)-7-piperidin-1-ylheptyl]-trihydroxyboranuide

[(5R)-5-carboxy-5-(methylamino)-7-piperidin-1-ylheptyl]-trihydroxyboranuide (PubChem CID 71295762) has the molecular formula C14H30BN2O5- and a molecular weight of 317.22 g/mol. Its IUPAC name is [(5R)-5-carboxy-5-(methylamino)-7-piperidin-1-ylheptyl]-trihydroxyboranuide.

Molecular Properties

Compound Name[(5R)-5-carboxy-5-(methylamino)-7-piperidin-1-ylheptyl]-trihydroxyboranuide
PubChem CID71295762
Molecular FormulaC14H30BN2O5-
Molecular Weight317.22 g/mol
Exact Mass317.23
IUPAC Name[(5R)-5-carboxy-5-(methylamino)-7-piperidin-1-ylheptyl]-trihydroxyboranuide
SMILESCN[C@](CCCC[B-](O)(O)O)(CCN1CCCCC1)C(=O)O
InChIInChI=1S/C14H30BN2O5/c1-16-14(13(18)19,7-3-4-9-15(20,21)22)8-12-17-10-5-2-6-11-17/h16,20-22H,2-12H2,1H3,(H,18,19)/q-1/t14-/m1/s1
InChIKeyXUSDRKPOXSYXRQ-CQSZACIVSA-N
XLogP-0.01
TPSA113.26 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 5-0.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5R)-5-carboxy-5-(methylamino)-7-piperidin-1-ylheptyl]-trihydroxyboranuide?
The IUPAC name of [(5R)-5-carboxy-5-(methylamino)-7-piperidin-1-ylheptyl]-trihydroxyboranuide (CID 71295762) is [(5R)-5-carboxy-5-(methylamino)-7-piperidin-1-ylheptyl]-trihydroxyboranuide.
What is the SMILES notation for [(5R)-5-carboxy-5-(methylamino)-7-piperidin-1-ylheptyl]-trihydroxyboranuide?
The canonical SMILES for [(5R)-5-carboxy-5-(methylamino)-7-piperidin-1-ylheptyl]-trihydroxyboranuide is CN[C@](CCCC[B-](O)(O)O)(CCN1CCCCC1)C(=O)O.
What is the InChIKey of [(5R)-5-carboxy-5-(methylamino)-7-piperidin-1-ylheptyl]-trihydroxyboranuide?
The InChIKey is XUSDRKPOXSYXRQ-CQSZACIVSA-N. The full InChI is InChI=1S/C14H30BN2O5/c1-16-14(13(18)19,7-3-4-9-15(20,21)22)8-12-17-10-5-2-6-11-17/h16,20-22H,2-12H2,1H3,(H,18,19)/q-1/t14-/m1/s1.
What are the key properties of [(5R)-5-carboxy-5-(methylamino)-7-piperidin-1-ylheptyl]-trihydroxyboranuide?
[(5R)-5-carboxy-5-(methylamino)-7-piperidin-1-ylheptyl]-trihydroxyboranuide has a molecular weight of 317.22 g/mol, XLogP of -0.01, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-carboxy-5-(methylamino)-7-piperidin-1-ylheptyl]-trihydroxyboranuide is sourced from PubChem (CID 71295762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).