[cyclopropanecarbonyl-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]amino] acetate

C21H25NO5 — CID 88892365

About [cyclopropanecarbonyl-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]amino] acetate

[cyclopropanecarbonyl-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]amino] acetate (PubChem CID 88892365) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is [cyclopropanecarbonyl-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]amino] acetate.

Molecular Properties

• Compound Name: [cyclopropanecarbonyl-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]amino] acetate
• PubChem CID: 88892365
• Molecular Formula: C21H25NO5
• Molecular Weight: 371.43 g/mol
• Exact Mass: 371.17
• IUPAC Name: [cyclopropanecarbonyl-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]amino] acetate
• SMILES: CC(=O)ON(CC1=C(C)C=C2C(=O)[C@](C)(O)C3(CC3)C(C)=C21)C(=O)C1CC1
• InChI: InChI=1S/C21H25NO5/c1-11-9-15-17(12(2)21(7-8-21)20(4,26)18(15)24)16(11)10-22(27-13(3)23)19(25)14-5-6-14/h9,14,26H,5-8,10H2,1-4H3/t20-/m0/s1
• InChIKey: WJJGHVYNNNZWTC-FQEVSTJZSA-N
• XLogP: 2.39
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.43
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [cyclopropanecarbonyl-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]amino] acetate?

The IUPAC name of [cyclopropanecarbonyl-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]amino] acetate (CID 88892365) is [cyclopropanecarbonyl-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]amino] acetate.

What is the SMILES notation for [cyclopropanecarbonyl-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]amino] acetate?

The canonical SMILES for [cyclopropanecarbonyl-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]amino] acetate is CC(=O)ON(CC1=C(C)C=C2C(=O)[C@](C)(O)C3(CC3)C(C)=C21)C(=O)C1CC1.

What is the InChIKey of [cyclopropanecarbonyl-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]amino] acetate?

The InChIKey is WJJGHVYNNNZWTC-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H25NO5/c1-11-9-15-17(12(2)21(7-8-21)20(4,26)18(15)24)16(11)10-22(27-13(3)23)19(25)14-5-6-14/h9,14,26H,5-8,10H2,1-4H3/t20-/m0/s1.

What are the key properties of [cyclopropanecarbonyl-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]amino] acetate?

[cyclopropanecarbonyl-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]amino] acetate has a molecular weight of 371.43 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [cyclopropanecarbonyl-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]amino] acetate is sourced from PubChem (CID 88892365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).