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

C21H26F2N2O3 — CID 73331916

IUPACethyl (1R,3'S,5'R)-1-amino-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
SMILESCCOC(=O)[C@]1(N)c2cc(C#N)ccc2CC12C[C@@H](C)C(OC(F)F)[C@@H](C)C2
InChIInChI=1S/C21H26F2N2O3/c1-4-27-18(26)21(25)16-7-14(11-24)5-6-15(16)10-20(21)8-12(2)17(13(3)9-20)28-19(22)23/h5-7,12-13,17,19H,4,8-10,25H2,1-3H3/t12-,13+,17?,20?,21-/m1/s1
InChIKeyZGCPEFITAAEWCS-YRIOOCRWSA-N
MW392.45 g/mol
LogP3.49
Rot. Bonds4

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

ethyl (1R,3'S,5'R)-1-amino-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate (PubChem CID 73331916) has the molecular formula C21H26F2N2O3 and a molecular weight of 392.45 g/mol. Its IUPAC name is ethyl (1R,3'S,5'R)-1-amino-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3'S,5'R)-1-amino-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
PubChem CID73331916
Molecular FormulaC21H26F2N2O3
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Nameethyl (1R,3'S,5'R)-1-amino-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
SMILESCCOC(=O)[C@]1(N)c2cc(C#N)ccc2CC12C[C@@H](C)C(OC(F)F)[C@@H](C)C2
InChIInChI=1S/C21H26F2N2O3/c1-4-27-18(26)21(25)16-7-14(11-24)5-6-15(16)10-20(21)8-12(2)17(13(3)9-20)28-19(22)23/h5-7,12-13,17,19H,4,8-10,25H2,1-3H3/t12-,13+,17?,20?,21-/m1/s1
InChIKeyZGCPEFITAAEWCS-YRIOOCRWSA-N
XLogP3.49
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 53.49
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 1-(tert-butylsulfinylamino)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
CID 123582882
Ethyl 6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[1,3-dihydroindene-2,1'-cyclohexane]-1-carboxylate
CID 123921620
ethyl (1S,3'S,5'R)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[1,3-dihydroindene-2,1'-cyclohexane]-1-carboxylate
CID 144584295
Ethyl 1-amino-5-(trifluoromethyl)-2,3-dihydroindene-1-carboxylate
CID 138109011
ethyl (1R,2S,3'S,4'S)-1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
CID 71727825
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

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3'S,5'R)-1-amino-6-cyano-4'-(difluoromethoxy)-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'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate (CID 73331916) is ethyl (1R,3'S,5'R)-1-amino-6-cyano-4'-(difluoromethoxy)-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'-(difluoromethoxy)-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'-(difluoromethoxy)-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(F)F)[C@@H](C)C2.
What is the InChIKey of ethyl (1R,3'S,5'R)-1-amino-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The InChIKey is ZGCPEFITAAEWCS-YRIOOCRWSA-N. The full InChI is InChI=1S/C21H26F2N2O3/c1-4-27-18(26)21(25)16-7-14(11-24)5-6-15(16)10-20(21)8-12(2)17(13(3)9-20)28-19(22)23/h5-7,12-13,17,19H,4,8-10,25H2,1-3H3/t12-,13+,17?,20?,21-/m1/s1.
What are the key properties of ethyl (1R,3'S,5'R)-1-amino-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
ethyl (1R,3'S,5'R)-1-amino-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate has a molecular weight of 392.45 g/mol, XLogP of 3.49, 4 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'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate is sourced from PubChem (CID 73331916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).