(4R,4aR,7aS)-2-benzylspiro[1,4a,7,7a-tetrahydrocyclopenta[c]pyridine-4,2'-oxetane]-3-one

C17H19NO2 — CID 10754455

IUPAC(4R,4aR,7aS)-2-benzylspiro[1,4a,7,7a-tetrahydrocyclopenta[c]pyridine-4,2'-oxetane]-3-one
SMILESO=C1N(Cc2ccccc2)C[C@H]2CC=C[C@H]2[C@]12CCO2
InChIInChI=1S/C17H19NO2/c19-16-17(9-10-20-17)15-8-4-7-14(15)12-18(16)11-13-5-2-1-3-6-13/h1-6,8,14-15H,7,9-12H2/t14-,15-,17-/m1/s1
InChIKeyLRIVKPGIKDFXMG-BFYDXBDKSA-N
MW269.34 g/mol
LogP2.38
Rot. Bonds2

About (4R,4aR,7aS)-2-benzylspiro[1,4a,7,7a-tetrahydrocyclopenta[c]pyridine-4,2'-oxetane]-3-one

(4R,4aR,7aS)-2-benzylspiro[1,4a,7,7a-tetrahydrocyclopenta[c]pyridine-4,2'-oxetane]-3-one (PubChem CID 10754455) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is (4R,4aR,7aS)-2-benzylspiro[1,4a,7,7a-tetrahydrocyclopenta[c]pyridine-4,2'-oxetane]-3-one.

Molecular Properties

Compound Name(4R,4aR,7aS)-2-benzylspiro[1,4a,7,7a-tetrahydrocyclopenta[c]pyridine-4,2'-oxetane]-3-one
PubChem CID10754455
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name(4R,4aR,7aS)-2-benzylspiro[1,4a,7,7a-tetrahydrocyclopenta[c]pyridine-4,2'-oxetane]-3-one
SMILESO=C1N(Cc2ccccc2)C[C@H]2CC=C[C@H]2[C@]12CCO2
InChIInChI=1S/C17H19NO2/c19-16-17(9-10-20-17)15-8-4-7-14(15)12-18(16)11-13-5-2-1-3-6-13/h1-6,8,14-15H,7,9-12H2/t14-,15-,17-/m1/s1
InChIKeyLRIVKPGIKDFXMG-BFYDXBDKSA-N
XLogP2.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7aS)-2-benzylspiro[1,4a,7,7a-tetrahydrocyclopenta[c]pyridine-4,2'-oxetane]-3-one?
The IUPAC name of (4R,4aR,7aS)-2-benzylspiro[1,4a,7,7a-tetrahydrocyclopenta[c]pyridine-4,2'-oxetane]-3-one (CID 10754455) is (4R,4aR,7aS)-2-benzylspiro[1,4a,7,7a-tetrahydrocyclopenta[c]pyridine-4,2'-oxetane]-3-one.
What is the SMILES notation for (4R,4aR,7aS)-2-benzylspiro[1,4a,7,7a-tetrahydrocyclopenta[c]pyridine-4,2'-oxetane]-3-one?
The canonical SMILES for (4R,4aR,7aS)-2-benzylspiro[1,4a,7,7a-tetrahydrocyclopenta[c]pyridine-4,2'-oxetane]-3-one is O=C1N(Cc2ccccc2)C[C@H]2CC=C[C@H]2[C@]12CCO2.
What is the InChIKey of (4R,4aR,7aS)-2-benzylspiro[1,4a,7,7a-tetrahydrocyclopenta[c]pyridine-4,2'-oxetane]-3-one?
The InChIKey is LRIVKPGIKDFXMG-BFYDXBDKSA-N. The full InChI is InChI=1S/C17H19NO2/c19-16-17(9-10-20-17)15-8-4-7-14(15)12-18(16)11-13-5-2-1-3-6-13/h1-6,8,14-15H,7,9-12H2/t14-,15-,17-/m1/s1.
What are the key properties of (4R,4aR,7aS)-2-benzylspiro[1,4a,7,7a-tetrahydrocyclopenta[c]pyridine-4,2'-oxetane]-3-one?
(4R,4aR,7aS)-2-benzylspiro[1,4a,7,7a-tetrahydrocyclopenta[c]pyridine-4,2'-oxetane]-3-one has a molecular weight of 269.34 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7aS)-2-benzylspiro[1,4a,7,7a-tetrahydrocyclopenta[c]pyridine-4,2'-oxetane]-3-one is sourced from PubChem (CID 10754455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).