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

C20H26N2O3 — CID 73332235

IUPACethyl (1R,2S,3'S,4'S)-1-amino-6-cyano-4'-methoxy-3'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
SMILESCCOC(=O)[C@]1(N)c2cc(C#N)ccc2C[C@@]12CC[C@H](OC)[C@@H](C)C2
InChIInChI=1S/C20H26N2O3/c1-4-25-18(23)20(22)16-9-14(12-21)5-6-15(16)11-19(20)8-7-17(24-3)13(2)10-19/h5-6,9,13,17H,4,7-8,10-11,22H2,1-3H3/t13-,17-,19-,20+/m0/s1
InChIKeyGXEDSZCLYGOZDT-SOUCHZLYSA-N
MW342.44 g/mol
LogP2.65
Rot. Bonds3

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

ethyl (1R,2S,3'S,4'S)-1-amino-6-cyano-4'-methoxy-3'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate (PubChem CID 73332235) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is ethyl (1R,2S,3'S,4'S)-1-amino-6-cyano-4'-methoxy-3'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,3'S,4'S)-1-amino-6-cyano-4'-methoxy-3'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
PubChem CID73332235
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Nameethyl (1R,2S,3'S,4'S)-1-amino-6-cyano-4'-methoxy-3'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
SMILESCCOC(=O)[C@]1(N)c2cc(C#N)ccc2C[C@@]12CC[C@H](OC)[C@@H](C)C2
InChIInChI=1S/C20H26N2O3/c1-4-25-18(23)20(22)16-9-14(12-21)5-6-15(16)11-19(20)8-7-17(24-3)13(2)10-19/h5-6,9,13,17H,4,7-8,10-11,22H2,1-3H3/t13-,17-,19-,20+/m0/s1
InChIKeyGXEDSZCLYGOZDT-SOUCHZLYSA-N
XLogP2.65
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,3'S,4'S)-1-amino-6-cyano-4'-methoxy-3'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The IUPAC name of ethyl (1R,2S,3'S,4'S)-1-amino-6-cyano-4'-methoxy-3'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate (CID 73332235) is ethyl (1R,2S,3'S,4'S)-1-amino-6-cyano-4'-methoxy-3'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate.
What is the SMILES notation for ethyl (1R,2S,3'S,4'S)-1-amino-6-cyano-4'-methoxy-3'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The canonical SMILES for ethyl (1R,2S,3'S,4'S)-1-amino-6-cyano-4'-methoxy-3'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate is CCOC(=O)[C@]1(N)c2cc(C#N)ccc2C[C@@]12CC[C@H](OC)[C@@H](C)C2.
What is the InChIKey of ethyl (1R,2S,3'S,4'S)-1-amino-6-cyano-4'-methoxy-3'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The InChIKey is GXEDSZCLYGOZDT-SOUCHZLYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-4-25-18(23)20(22)16-9-14(12-21)5-6-15(16)11-19(20)8-7-17(24-3)13(2)10-19/h5-6,9,13,17H,4,7-8,10-11,22H2,1-3H3/t13-,17-,19-,20+/m0/s1.
What are the key properties of ethyl (1R,2S,3'S,4'S)-1-amino-6-cyano-4'-methoxy-3'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
ethyl (1R,2S,3'S,4'S)-1-amino-6-cyano-4'-methoxy-3'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate has a molecular weight of 342.44 g/mol, XLogP of 2.65, 3 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-4'-methoxy-3'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate is sourced from PubChem (CID 73332235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).