[(3R)-4-amino-3-cyano-2-oxopent-4-enyl] (5S,7R)-3-bromoadamantane-1-carboxylate

C17H21BrN2O3 — CID 2417195

IUPAC[(3R)-4-amino-3-cyano-2-oxopent-4-enyl] (5S,7R)-3-bromoadamantane-1-carboxylate
SMILESC=C(N)[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/t11-,12+,13-,16?,17?/m0/s1
InChIKeyQKLUFKKJCZSWBF-ZYJSHVEQSA-N
MW381.27 g/mol
LogP2.44
Rot. Bonds5

About [(3R)-4-amino-3-cyano-2-oxopent-4-enyl] (5S,7R)-3-bromoadamantane-1-carboxylate

[(3R)-4-amino-3-cyano-2-oxopent-4-enyl] (5S,7R)-3-bromoadamantane-1-carboxylate (PubChem CID 2417195) has the molecular formula C17H21BrN2O3 and a molecular weight of 381.27 g/mol. Its IUPAC name is [(3R)-4-amino-3-cyano-2-oxopent-4-enyl] (5S,7R)-3-bromoadamantane-1-carboxylate.

Molecular Properties

Compound Name[(3R)-4-amino-3-cyano-2-oxopent-4-enyl] (5S,7R)-3-bromoadamantane-1-carboxylate
PubChem CID2417195
Molecular FormulaC17H21BrN2O3
Molecular Weight381.27 g/mol
Exact Mass380.07
IUPAC Name[(3R)-4-amino-3-cyano-2-oxopent-4-enyl] (5S,7R)-3-bromoadamantane-1-carboxylate
SMILESC=C(N)[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/t11-,12+,13-,16?,17?/m0/s1
InChIKeyQKLUFKKJCZSWBF-ZYJSHVEQSA-N
XLogP2.44
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-4-amino-3-cyano-2-oxopent-4-enyl] (5S,7R)-3-bromoadamantane-1-carboxylate?
The IUPAC name of [(3R)-4-amino-3-cyano-2-oxopent-4-enyl] (5S,7R)-3-bromoadamantane-1-carboxylate (CID 2417195) is [(3R)-4-amino-3-cyano-2-oxopent-4-enyl] (5S,7R)-3-bromoadamantane-1-carboxylate.
What is the SMILES notation for [(3R)-4-amino-3-cyano-2-oxopent-4-enyl] (5S,7R)-3-bromoadamantane-1-carboxylate?
The canonical SMILES for [(3R)-4-amino-3-cyano-2-oxopent-4-enyl] (5S,7R)-3-bromoadamantane-1-carboxylate is C=C(N)[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)-4-amino-3-cyano-2-oxopent-4-enyl] (5S,7R)-3-bromoadamantane-1-carboxylate?
The InChIKey is QKLUFKKJCZSWBF-ZYJSHVEQSA-N. 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/t11-,12+,13-,16?,17?/m0/s1.
What are the key properties of [(3R)-4-amino-3-cyano-2-oxopent-4-enyl] (5S,7R)-3-bromoadamantane-1-carboxylate?
[(3R)-4-amino-3-cyano-2-oxopent-4-enyl] (5S,7R)-3-bromoadamantane-1-carboxylate has a molecular weight of 381.27 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-amino-3-cyano-2-oxopent-4-enyl] (5S,7R)-3-bromoadamantane-1-carboxylate is sourced from PubChem (CID 2417195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).