ethyl (1R,2R,3'R,4'R)-1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate

C21H28N2O3 — CID 71727826

About ethyl (1R,2R,3'R,4'R)-1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate

ethyl (1R,2R,3'R,4'R)-1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate (PubChem CID 71727826) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is ethyl (1R,2R,3'R,4'R)-1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (1R,2R,3'R,4'R)-1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
• PubChem CID: 71727826
• Molecular Formula: C21H28N2O3
• Molecular Weight: 356.47 g/mol
• Exact Mass: 356.21
• IUPAC Name: ethyl (1R,2R,3'R,4'R)-1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
• SMILES: CCOC(=O)[C@]1(N)c2cc(C#N)ccc2C[C@]12CC[C@@H](OC)[C@H](CC)C2
• InChI: InChI=1S/C21H28N2O3/c1-4-15-11-20(9-8-18(15)25-3)12-16-7-6-14(13-22)10-17(16)21(20,23)19(24)26-5-2/h6-7,10,15,18H,4-5,8-9,11-12,23H2,1-3H3/t15-,18-,20-,21-/m1/s1
• InChIKey: AWFPIBJCCJFIRM-ZQYQINFJSA-N
• XLogP: 3.04
• TPSA: 85.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.47
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,3'R,4'R)-1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?

The IUPAC name of ethyl (1R,2R,3'R,4'R)-1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate (CID 71727826) is ethyl (1R,2R,3'R,4'R)-1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate.

What is the SMILES notation for ethyl (1R,2R,3'R,4'R)-1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?

The canonical SMILES for ethyl (1R,2R,3'R,4'R)-1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate is CCOC(=O)[C@]1(N)c2cc(C#N)ccc2C[C@]12CC[C@@H](OC)[C@H](CC)C2.

What is the InChIKey of ethyl (1R,2R,3'R,4'R)-1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?

The InChIKey is AWFPIBJCCJFIRM-ZQYQINFJSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-4-15-11-20(9-8-18(15)25-3)12-16-7-6-14(13-22)10-17(16)21(20,23)19(24)26-5-2/h6-7,10,15,18H,4-5,8-9,11-12,23H2,1-3H3/t15-,18-,20-,21-/m1/s1.

What are the key properties of ethyl (1R,2R,3'R,4'R)-1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?

ethyl (1R,2R,3'R,4'R)-1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate has a molecular weight of 356.47 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1R,2R,3'R,4'R)-1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate is sourced from PubChem (CID 71727826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).