ethyl (1R,2R,3'R,4'R,5'S)-1-amino-6-cyano-3'-ethyl-4'-hydroxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate

C21H28N2O3 — CID 73332232

IUPACethyl (1R,2R,3'R,4'R,5'S)-1-amino-6-cyano-3'-ethyl-4'-hydroxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
SMILESCCOC(=O)[C@]1(N)c2cc(C#N)ccc2C[C@@]12C[C@@H](CC)[C@H](O)[C@@H](C)C2
InChIInChI=1S/C21H28N2O3/c1-4-15-10-20(9-13(3)18(15)24)11-16-7-6-14(12-22)8-17(16)21(20,23)19(25)26-5-2/h6-8,13,15,18,24H,4-5,9-11,23H2,1-3H3/t13-,15+,18+,20+,21+/m0/s1
InChIKeyBLDCSTQKZDBTEL-QBUXFNRASA-N
MW356.47 g/mol
LogP2.63
Rot. Bonds3

About ethyl (1R,2R,3'R,4'R,5'S)-1-amino-6-cyano-3'-ethyl-4'-hydroxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate

ethyl (1R,2R,3'R,4'R,5'S)-1-amino-6-cyano-3'-ethyl-4'-hydroxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate (PubChem CID 73332232) 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,5'S)-1-amino-6-cyano-3'-ethyl-4'-hydroxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,3'R,4'R,5'S)-1-amino-6-cyano-3'-ethyl-4'-hydroxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
PubChem CID73332232
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Nameethyl (1R,2R,3'R,4'R,5'S)-1-amino-6-cyano-3'-ethyl-4'-hydroxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
SMILESCCOC(=O)[C@]1(N)c2cc(C#N)ccc2C[C@@]12C[C@@H](CC)[C@H](O)[C@@H](C)C2
InChIInChI=1S/C21H28N2O3/c1-4-15-10-20(9-13(3)18(15)24)11-16-7-6-14(12-22)8-17(16)21(20,23)19(25)26-5-2/h6-8,13,15,18,24H,4-5,9-11,23H2,1-3H3/t13-,15+,18+,20+,21+/m0/s1
InChIKeyBLDCSTQKZDBTEL-QBUXFNRASA-N
XLogP2.63
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (1R,2R,3'R,4'R,5'S)-1-amino-6-cyano-3'-ethyl-4'-hydroxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,3'R,4'R,5'S)-1-amino-6-cyano-3'-ethyl-4'-hydroxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The IUPAC name of ethyl (1R,2R,3'R,4'R,5'S)-1-amino-6-cyano-3'-ethyl-4'-hydroxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate (CID 73332232) is ethyl (1R,2R,3'R,4'R,5'S)-1-amino-6-cyano-3'-ethyl-4'-hydroxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate.
What is the SMILES notation for ethyl (1R,2R,3'R,4'R,5'S)-1-amino-6-cyano-3'-ethyl-4'-hydroxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The canonical SMILES for ethyl (1R,2R,3'R,4'R,5'S)-1-amino-6-cyano-3'-ethyl-4'-hydroxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate is CCOC(=O)[C@]1(N)c2cc(C#N)ccc2C[C@@]12C[C@@H](CC)[C@H](O)[C@@H](C)C2.
What is the InChIKey of ethyl (1R,2R,3'R,4'R,5'S)-1-amino-6-cyano-3'-ethyl-4'-hydroxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The InChIKey is BLDCSTQKZDBTEL-QBUXFNRASA-N. The full InChI is InChI=1S/C21H28N2O3/c1-4-15-10-20(9-13(3)18(15)24)11-16-7-6-14(12-22)8-17(16)21(20,23)19(25)26-5-2/h6-8,13,15,18,24H,4-5,9-11,23H2,1-3H3/t13-,15+,18+,20+,21+/m0/s1.
What are the key properties of ethyl (1R,2R,3'R,4'R,5'S)-1-amino-6-cyano-3'-ethyl-4'-hydroxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
ethyl (1R,2R,3'R,4'R,5'S)-1-amino-6-cyano-3'-ethyl-4'-hydroxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate has a molecular weight of 356.47 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,3'R,4'R,5'S)-1-amino-6-cyano-3'-ethyl-4'-hydroxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate is sourced from PubChem (CID 73332232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).