carboxy-[[(3S,5R)-3,5-dimethyl-1-adamantyl]azaniumyl]boranuide

C13H24BNO2 — CID 139088815

IUPACcarboxy-[[(3S,5R)-3,5-dimethyl-1-adamantyl]azaniumyl]boranuide
SMILESC[C@]12CC3CC([NH2+][BH2-]C(=O)O)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C13H24BNO2/c1-11-3-9-4-12(2,6-11)8-13(5-9,7-11)15-14-10(16)17/h9H,3-8,14-15H2,1-2H3,(H,16,17)/t9?,11-,12+,13?
InChIKeyQSDVYSZMWYVMHS-QGVZIFMBSA-N
MW237.15 g/mol
LogP1.06
Rot. Bonds3

About carboxy-[[(3S,5R)-3,5-dimethyl-1-adamantyl]azaniumyl]boranuide

carboxy-[[(3S,5R)-3,5-dimethyl-1-adamantyl]azaniumyl]boranuide (PubChem CID 139088815) has the molecular formula C13H24BNO2 and a molecular weight of 237.15 g/mol. Its IUPAC name is carboxy-[[(3S,5R)-3,5-dimethyl-1-adamantyl]azaniumyl]boranuide.

Molecular Properties

Compound Namecarboxy-[[(3S,5R)-3,5-dimethyl-1-adamantyl]azaniumyl]boranuide
PubChem CID139088815
Molecular FormulaC13H24BNO2
Molecular Weight237.15 g/mol
Exact Mass237.19
IUPAC Namecarboxy-[[(3S,5R)-3,5-dimethyl-1-adamantyl]azaniumyl]boranuide
SMILESC[C@]12CC3CC([NH2+][BH2-]C(=O)O)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C13H24BNO2/c1-11-3-9-4-12(2,6-11)8-13(5-9,7-11)15-14-10(16)17/h9H,3-8,14-15H2,1-2H3,(H,16,17)/t9?,11-,12+,13?
InChIKeyQSDVYSZMWYVMHS-QGVZIFMBSA-N
XLogP1.06
TPSA53.91 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.15
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 carboxy-[[(3S,5R)-3,5-dimethyl-1-adamantyl]azaniumyl]boranuide?
The IUPAC name of carboxy-[[(3S,5R)-3,5-dimethyl-1-adamantyl]azaniumyl]boranuide (CID 139088815) is carboxy-[[(3S,5R)-3,5-dimethyl-1-adamantyl]azaniumyl]boranuide.
What is the SMILES notation for carboxy-[[(3S,5R)-3,5-dimethyl-1-adamantyl]azaniumyl]boranuide?
The canonical SMILES for carboxy-[[(3S,5R)-3,5-dimethyl-1-adamantyl]azaniumyl]boranuide is C[C@]12CC3CC([NH2+][BH2-]C(=O)O)(C1)C[C@@](C)(C3)C2.
What is the InChIKey of carboxy-[[(3S,5R)-3,5-dimethyl-1-adamantyl]azaniumyl]boranuide?
The InChIKey is QSDVYSZMWYVMHS-QGVZIFMBSA-N. The full InChI is InChI=1S/C13H24BNO2/c1-11-3-9-4-12(2,6-11)8-13(5-9,7-11)15-14-10(16)17/h9H,3-8,14-15H2,1-2H3,(H,16,17)/t9?,11-,12+,13?.
What are the key properties of carboxy-[[(3S,5R)-3,5-dimethyl-1-adamantyl]azaniumyl]boranuide?
carboxy-[[(3S,5R)-3,5-dimethyl-1-adamantyl]azaniumyl]boranuide has a molecular weight of 237.15 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy-[[(3S,5R)-3,5-dimethyl-1-adamantyl]azaniumyl]boranuide is sourced from PubChem (CID 139088815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).