[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] (3aS,6aR)-2-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-1-carboxylate

C22H25NO4 — CID 11537920

IUPAC[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] (3aS,6aR)-2-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-1-carboxylate
SMILESO=C1C[C@@H]2CC=C[C@@H]2C1C(=O)O[C@@H](C(=O)N1CCCCC1)c1ccccc1
InChIInChI=1S/C22H25NO4/c24-18-14-16-10-7-11-17(16)19(18)22(26)27-20(15-8-3-1-4-9-15)21(25)23-12-5-2-6-13-23/h1,3-4,7-9,11,16-17,19-20H,2,5-6,10,12-14H2/t16-,17-,19?,20+/m0/s1
InChIKeyRLXHPHSKRMQREA-OQLBXJDTSA-N
MW367.45 g/mol
LogP3.06
Rot. Bonds4

About [(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] (3aS,6aR)-2-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-1-carboxylate

[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] (3aS,6aR)-2-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-1-carboxylate (PubChem CID 11537920) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is [(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] (3aS,6aR)-2-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-1-carboxylate.

Molecular Properties

Compound Name[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] (3aS,6aR)-2-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-1-carboxylate
PubChem CID11537920
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] (3aS,6aR)-2-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-1-carboxylate
SMILESO=C1C[C@@H]2CC=C[C@@H]2C1C(=O)O[C@@H](C(=O)N1CCCCC1)c1ccccc1
InChIInChI=1S/C22H25NO4/c24-18-14-16-10-7-11-17(16)19(18)22(26)27-20(15-8-3-1-4-9-15)21(25)23-12-5-2-6-13-23/h1,3-4,7-9,11,16-17,19-20H,2,5-6,10,12-14H2/t16-,17-,19?,20+/m0/s1
InChIKeyRLXHPHSKRMQREA-OQLBXJDTSA-N
XLogP3.06
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] (3aS,6aR)-2-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-1-carboxylate?
The IUPAC name of [(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] (3aS,6aR)-2-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-1-carboxylate (CID 11537920) is [(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] (3aS,6aR)-2-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-1-carboxylate.
What is the SMILES notation for [(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] (3aS,6aR)-2-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-1-carboxylate?
The canonical SMILES for [(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] (3aS,6aR)-2-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-1-carboxylate is O=C1C[C@@H]2CC=C[C@@H]2C1C(=O)O[C@@H](C(=O)N1CCCCC1)c1ccccc1.
What is the InChIKey of [(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] (3aS,6aR)-2-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-1-carboxylate?
The InChIKey is RLXHPHSKRMQREA-OQLBXJDTSA-N. The full InChI is InChI=1S/C22H25NO4/c24-18-14-16-10-7-11-17(16)19(18)22(26)27-20(15-8-3-1-4-9-15)21(25)23-12-5-2-6-13-23/h1,3-4,7-9,11,16-17,19-20H,2,5-6,10,12-14H2/t16-,17-,19?,20+/m0/s1.
What are the key properties of [(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] (3aS,6aR)-2-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-1-carboxylate?
[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] (3aS,6aR)-2-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-1-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] (3aS,6aR)-2-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-1-carboxylate is sourced from PubChem (CID 11537920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).