4-[[(3aS,6aS)-5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl]methyl]-N-propan-2-ylbenzamide

About 4-[[(3aS,6aS)-5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl]methyl]-N-propan-2-ylbenzamide

4-[[(3aS,6aS)-5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl]methyl]-N-propan-2-ylbenzamide (PubChem CID 59915081) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-[[(3aS,6aS)-5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name	4-[[(3aS,6aS)-5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl]methyl]-N-propan-2-ylbenzamide
PubChem CID	59915081
Molecular Formula	C19H23NO3
Molecular Weight	313.40 g/mol
Exact Mass	313.17
IUPAC Name	4-[[(3aS,6aS)-5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl]methyl]-N-propan-2-ylbenzamide
SMILES	C=C1C[C@@H]2COC(=O)[C@]2(Cc2ccc(C(=O)NC(C)C)cc2)C1
InChI	InChI=1S/C19H23NO3/c1-12(2)20-17(21)15-6-4-14(5-7-15)10-19-9-13(3)8-16(19)11-23-18(19)22/h4-7,12,16H,3,8-11H2,1-2H3,(H,20,21)/t16-,19+/m1/s1
InChIKey	YXFHBUZLZUTURD-APWZRJJASA-N
XLogP	2.88
TPSA	55.40 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	4
Heavy Atoms	23
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	313.40
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aS,6aS)-5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl]methyl]-N-propan-2-ylbenzamide?

The IUPAC name of 4-[[(3aS,6aS)-5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl]methyl]-N-propan-2-ylbenzamide (CID 59915081) is 4-[[(3aS,6aS)-5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl]methyl]-N-propan-2-ylbenzamide.

What is the SMILES notation for 4-[[(3aS,6aS)-5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl]methyl]-N-propan-2-ylbenzamide?

The canonical SMILES for 4-[[(3aS,6aS)-5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl]methyl]-N-propan-2-ylbenzamide is C=C1C[C@@H]2COC(=O)[C@]2(Cc2ccc(C(=O)NC(C)C)cc2)C1.

What is the InChIKey of 4-[[(3aS,6aS)-5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl]methyl]-N-propan-2-ylbenzamide?

The InChIKey is YXFHBUZLZUTURD-APWZRJJASA-N. The full InChI is InChI=1S/C19H23NO3/c1-12(2)20-17(21)15-6-4-14(5-7-15)10-19-9-13(3)8-16(19)11-23-18(19)22/h4-7,12,16H,3,8-11H2,1-2H3,(H,20,21)/t16-,19+/m1/s1.

What are the key properties of 4-[[(3aS,6aS)-5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl]methyl]-N-propan-2-ylbenzamide?

4-[[(3aS,6aS)-5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 313.40 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aS,6aS)-5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 59915081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).