[(3R)-3-aminobutyl] methyl hydrogen phosphate;bromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid

C15H29BrNO8PS — CID 88504000

IUPAC[(3R)-3-aminobutyl] methyl hydrogen phosphate;bromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
SMILESCC1(C)C2CCC1(C(Br)S(=O)(=O)O)C(=O)C2.COP(=O)(O)OCC[C@@H](C)N
InChIInChI=1S/C10H15BrO4S.C5H14NO4P/c1-9(2)6-3-4-10(9,7(12)5-6)8(11)16(13,14)15;1-5(6)3-4-10-11(7,8)9-2/h6,8H,3-5H2,1-2H3,(H,13,14,15);5H,3-4,6H2,1-2H3,(H,7,8)/t;5-/m.1/s1
InChIKeyPNTZRUORJOSQTD-QDXATWJZSA-N
MW494.34 g/mol
LogP2.48
Rot. Bonds7

About [(3R)-3-aminobutyl] methyl hydrogen phosphate;bromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid

[(3R)-3-aminobutyl] methyl hydrogen phosphate;bromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid (PubChem CID 88504000) has the molecular formula C15H29BrNO8PS and a molecular weight of 494.34 g/mol. Its IUPAC name is [(3R)-3-aminobutyl] methyl hydrogen phosphate;bromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid.

Molecular Properties

Compound Name[(3R)-3-aminobutyl] methyl hydrogen phosphate;bromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
PubChem CID88504000
Molecular FormulaC15H29BrNO8PS
Molecular Weight494.34 g/mol
Exact Mass493.05
IUPAC Name[(3R)-3-aminobutyl] methyl hydrogen phosphate;bromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
SMILESCC1(C)C2CCC1(C(Br)S(=O)(=O)O)C(=O)C2.COP(=O)(O)OCC[C@@H](C)N
InChIInChI=1S/C10H15BrO4S.C5H14NO4P/c1-9(2)6-3-4-10(9,7(12)5-6)8(11)16(13,14)15;1-5(6)3-4-10-11(7,8)9-2/h6,8H,3-5H2,1-2H3,(H,13,14,15);5H,3-4,6H2,1-2H3,(H,7,8)/t;5-/m.1/s1
InChIKeyPNTZRUORJOSQTD-QDXATWJZSA-N
XLogP2.48
TPSA153.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.34
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminobutyl] methyl hydrogen phosphate;bromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
The IUPAC name of [(3R)-3-aminobutyl] methyl hydrogen phosphate;bromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid (CID 88504000) is [(3R)-3-aminobutyl] methyl hydrogen phosphate;bromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid.
What is the SMILES notation for [(3R)-3-aminobutyl] methyl hydrogen phosphate;bromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
The canonical SMILES for [(3R)-3-aminobutyl] methyl hydrogen phosphate;bromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid is CC1(C)C2CCC1(C(Br)S(=O)(=O)O)C(=O)C2.COP(=O)(O)OCC[C@@H](C)N.
What is the InChIKey of [(3R)-3-aminobutyl] methyl hydrogen phosphate;bromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
The InChIKey is PNTZRUORJOSQTD-QDXATWJZSA-N. The full InChI is InChI=1S/C10H15BrO4S.C5H14NO4P/c1-9(2)6-3-4-10(9,7(12)5-6)8(11)16(13,14)15;1-5(6)3-4-10-11(7,8)9-2/h6,8H,3-5H2,1-2H3,(H,13,14,15);5H,3-4,6H2,1-2H3,(H,7,8)/t;5-/m.1/s1.
What are the key properties of [(3R)-3-aminobutyl] methyl hydrogen phosphate;bromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
[(3R)-3-aminobutyl] methyl hydrogen phosphate;bromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid has a molecular weight of 494.34 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminobutyl] methyl hydrogen phosphate;bromo-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid is sourced from PubChem (CID 88504000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).