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

C21H28N2O3 — CID 71727825

IUPACethyl (1R,2S,3'S,4'S)-1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
SMILESCCOC(=O)[C@]1(N)c2cc(C#N)ccc2C[C@@]12CC[C@H](OC)[C@@H](CC)C2
InChIInChI=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+/m0/s1
InChIKeyAWFPIBJCCJFIRM-CEDBRAGKSA-N
MW356.47 g/mol
LogP3.04
Rot. Bonds4

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

ethyl (1R,2S,3'S,4'S)-1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate (PubChem CID 71727825) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is ethyl (1R,2S,3'S,4'S)-1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,3'S,4'S)-1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
PubChem CID71727825
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Nameethyl (1R,2S,3'S,4'S)-1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
SMILESCCOC(=O)[C@]1(N)c2cc(C#N)ccc2C[C@@]12CC[C@H](OC)[C@@H](CC)C2
InChIInChI=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+/m0/s1
InChIKeyAWFPIBJCCJFIRM-CEDBRAGKSA-N
XLogP3.04
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (1R,3'R,5'S)-1-(tert-butylsulfinylamino)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
CID 73331915
ethyl (1R,3'S,5'R)-1-amino-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
CID 73331916
ethyl 1-(tert-butylsulfinylamino)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
CID 123582882
ethyl (1R,2R,3'R,4'R)-1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
CID 71727826
ethyl (1R,2R,3'R,4'R)-6-cyano-3'-ethyl-1-isothiocyanato-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
CID 71727950
ethyl (1R,3'S,5'R)-1-amino-6-cyano-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
CID 71728084
ethyl (1R,3'R,5'S)-6-cyano-1-isothiocyanato-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
CID 71728085
ethyl (1R,2R,3'R,4'R,5'S)-1-[[(R)-tert-butylsulfinyl]amino]-6-cyano-3'-ethyl-4'-methoxy-5'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
CID 73332231
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
ethyl (1R,2S,3'S,4'S)-1-amino-6-cyano-4'-methoxy-3'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
CID 73332235
ethyl 1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
CID 78160942
ethyl 6-cyano-1-isothiocyanato-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
CID 78161049

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,3'S,4'S)-1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The IUPAC name of ethyl (1R,2S,3'S,4'S)-1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate (CID 71727825) is ethyl (1R,2S,3'S,4'S)-1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate.
What is the SMILES notation for ethyl (1R,2S,3'S,4'S)-1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The canonical SMILES for ethyl (1R,2S,3'S,4'S)-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,2S,3'S,4'S)-1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The InChIKey is AWFPIBJCCJFIRM-CEDBRAGKSA-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+/m0/s1.
What are the key properties of ethyl (1R,2S,3'S,4'S)-1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
ethyl (1R,2S,3'S,4'S)-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,2S,3'S,4'S)-1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate is sourced from PubChem (CID 71727825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).