[(3R)-5-[(5S,7S)-3-bromoadamantane-1-carbonyl]oxy-3-cyano-4-oxopent-1-en-2-yl]azanium

C17H22BrN2O3+ — CID 23309132

IUPAC[(3R)-5-[(5S,7S)-3-bromoadamantane-1-carbonyl]oxy-3-cyano-4-oxopent-1-en-2-yl]azanium
SMILESC=C([NH3+])[C@H](C#N)C(=O)COC(=O)C12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C17H21BrN2O3/c1-10(20)13(7-19)14(21)8-23-15(22)16-3-11-2-12(4-16)6-17(18,5-11)9-16/h11-13H,1-6,8-9,20H2/p+1/t11-,12-,13-,16?,17?/m0/s1
InChIKeyQKLUFKKJCZSWBF-WJKSHOGISA-O
MW382.28 g/mol
LogP1.73
Rot. Bonds5

About [(3R)-5-[(5S,7S)-3-bromoadamantane-1-carbonyl]oxy-3-cyano-4-oxopent-1-en-2-yl]azanium

[(3R)-5-[(5S,7S)-3-bromoadamantane-1-carbonyl]oxy-3-cyano-4-oxopent-1-en-2-yl]azanium (PubChem CID 23309132) has the molecular formula C17H22BrN2O3+ and a molecular weight of 382.28 g/mol. Its IUPAC name is [(3R)-5-[(5S,7S)-3-bromoadamantane-1-carbonyl]oxy-3-cyano-4-oxopent-1-en-2-yl]azanium.

Molecular Properties

Compound Name[(3R)-5-[(5S,7S)-3-bromoadamantane-1-carbonyl]oxy-3-cyano-4-oxopent-1-en-2-yl]azanium
PubChem CID23309132
Molecular FormulaC17H22BrN2O3+
Molecular Weight382.28 g/mol
Exact Mass381.08
IUPAC Name[(3R)-5-[(5S,7S)-3-bromoadamantane-1-carbonyl]oxy-3-cyano-4-oxopent-1-en-2-yl]azanium
SMILESC=C([NH3+])[C@H](C#N)C(=O)COC(=O)C12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C17H21BrN2O3/c1-10(20)13(7-19)14(21)8-23-15(22)16-3-11-2-12(4-16)6-17(18,5-11)9-16/h11-13H,1-6,8-9,20H2/p+1/t11-,12-,13-,16?,17?/m0/s1
InChIKeyQKLUFKKJCZSWBF-WJKSHOGISA-O
XLogP1.73
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.28
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-4-amino-3-cyano-2-oxopent-4-enyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 2417195
[(3R)-5-[(5S,7R)-3-bromoadamantane-1-carbonyl]oxy-3-cyano-4-oxopent-1-en-2-yl]azanium
CID 7041738
[(3R)-4-amino-3-cyano-2-oxopent-4-enyl] (5S,7S)-3-bromoadamantane-1-carboxylate
CID 23309133

Frequently Asked Questions

What is the IUPAC name of [(3R)-5-[(5S,7S)-3-bromoadamantane-1-carbonyl]oxy-3-cyano-4-oxopent-1-en-2-yl]azanium?
The IUPAC name of [(3R)-5-[(5S,7S)-3-bromoadamantane-1-carbonyl]oxy-3-cyano-4-oxopent-1-en-2-yl]azanium (CID 23309132) is [(3R)-5-[(5S,7S)-3-bromoadamantane-1-carbonyl]oxy-3-cyano-4-oxopent-1-en-2-yl]azanium.
What is the SMILES notation for [(3R)-5-[(5S,7S)-3-bromoadamantane-1-carbonyl]oxy-3-cyano-4-oxopent-1-en-2-yl]azanium?
The canonical SMILES for [(3R)-5-[(5S,7S)-3-bromoadamantane-1-carbonyl]oxy-3-cyano-4-oxopent-1-en-2-yl]azanium is C=C([NH3+])[C@H](C#N)C(=O)COC(=O)C12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2.
What is the InChIKey of [(3R)-5-[(5S,7S)-3-bromoadamantane-1-carbonyl]oxy-3-cyano-4-oxopent-1-en-2-yl]azanium?
The InChIKey is QKLUFKKJCZSWBF-WJKSHOGISA-O. The full InChI is InChI=1S/C17H21BrN2O3/c1-10(20)13(7-19)14(21)8-23-15(22)16-3-11-2-12(4-16)6-17(18,5-11)9-16/h11-13H,1-6,8-9,20H2/p+1/t11-,12-,13-,16?,17?/m0/s1.
What are the key properties of [(3R)-5-[(5S,7S)-3-bromoadamantane-1-carbonyl]oxy-3-cyano-4-oxopent-1-en-2-yl]azanium?
[(3R)-5-[(5S,7S)-3-bromoadamantane-1-carbonyl]oxy-3-cyano-4-oxopent-1-en-2-yl]azanium has a molecular weight of 382.28 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5-[(5S,7S)-3-bromoadamantane-1-carbonyl]oxy-3-cyano-4-oxopent-1-en-2-yl]azanium is sourced from PubChem (CID 23309132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).