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

C21H28N2O3 — CID 71728084

IUPACethyl (1R,3'S,5'R)-1-amino-6-cyano-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
SMILESCCOC(=O)[C@]1(N)c2cc(C#N)ccc2CC12C[C@@H](C)C(OC)[C@@H](C)C2
InChIInChI=1S/C21H28N2O3/c1-5-26-19(24)21(23)17-8-15(12-22)6-7-16(17)11-20(21)9-13(2)18(25-4)14(3)10-20/h6-8,13-14,18H,5,9-11,23H2,1-4H3/t13-,14+,18?,20?,21-/m1/s1
InChIKeyKNMUHOOCEUSZAM-HMIFQEOISA-N
MW356.47 g/mol
LogP2.90
Rot. Bonds3

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

ethyl (1R,3'S,5'R)-1-amino-6-cyano-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate (PubChem CID 71728084) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is ethyl (1R,3'S,5'R)-1-amino-6-cyano-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3'S,5'R)-1-amino-6-cyano-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
PubChem CID71728084
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Nameethyl (1R,3'S,5'R)-1-amino-6-cyano-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
SMILESCCOC(=O)[C@]1(N)c2cc(C#N)ccc2CC12C[C@@H](C)C(OC)[C@@H](C)C2
InChIInChI=1S/C21H28N2O3/c1-5-26-19(24)21(23)17-8-15(12-22)6-7-16(17)11-20(21)9-13(2)18(25-4)14(3)10-20/h6-8,13-14,18H,5,9-11,23H2,1-4H3/t13-,14+,18?,20?,21-/m1/s1
InChIKeyKNMUHOOCEUSZAM-HMIFQEOISA-N
XLogP2.90
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3'S,5'R)-1-amino-6-cyano-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The IUPAC name of ethyl (1R,3'S,5'R)-1-amino-6-cyano-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate (CID 71728084) is ethyl (1R,3'S,5'R)-1-amino-6-cyano-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate.
What is the SMILES notation for ethyl (1R,3'S,5'R)-1-amino-6-cyano-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The canonical SMILES for ethyl (1R,3'S,5'R)-1-amino-6-cyano-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate is CCOC(=O)[C@]1(N)c2cc(C#N)ccc2CC12C[C@@H](C)C(OC)[C@@H](C)C2.
What is the InChIKey of ethyl (1R,3'S,5'R)-1-amino-6-cyano-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The InChIKey is KNMUHOOCEUSZAM-HMIFQEOISA-N. The full InChI is InChI=1S/C21H28N2O3/c1-5-26-19(24)21(23)17-8-15(12-22)6-7-16(17)11-20(21)9-13(2)18(25-4)14(3)10-20/h6-8,13-14,18H,5,9-11,23H2,1-4H3/t13-,14+,18?,20?,21-/m1/s1.
What are the key properties of ethyl (1R,3'S,5'R)-1-amino-6-cyano-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
ethyl (1R,3'S,5'R)-1-amino-6-cyano-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate has a molecular weight of 356.47 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3'S,5'R)-1-amino-6-cyano-4'-methoxy-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate is sourced from PubChem (CID 71728084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).