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

C25H34F2N2O4S — CID 73331915

IUPACethyl (1R,3'R,5'S)-1-(tert-butylsulfinylamino)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
SMILESCCOC(=O)[C@]1(NS(=O)C(C)(C)C)c2cc(C#N)ccc2CC12C[C@@H](C)C(OC(F)F)[C@@H](C)C2
InChIInChI=1S/C25H34F2N2O4S/c1-7-32-21(30)25(29-34(31)23(4,5)6)19-10-17(14-28)8-9-18(19)13-24(25)11-15(2)20(16(3)12-24)33-22(26)27/h8-10,15-16,20,22,29H,7,11-13H2,1-6H3/t15-,16+,20?,24?,25-,34?/m1/s1
InChIKeyXNPQUTPZQTXFRN-FZMDXMCBSA-N
MW496.62 g/mol
LogP4.58
Rot. Bonds6

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

ethyl (1R,3'R,5'S)-1-(tert-butylsulfinylamino)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate (PubChem CID 73331915) has the molecular formula C25H34F2N2O4S and a molecular weight of 496.62 g/mol. Its IUPAC name is ethyl (1R,3'R,5'S)-1-(tert-butylsulfinylamino)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3'R,5'S)-1-(tert-butylsulfinylamino)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
PubChem CID73331915
Molecular FormulaC25H34F2N2O4S
Molecular Weight496.62 g/mol
Exact Mass496.22
IUPAC Nameethyl (1R,3'R,5'S)-1-(tert-butylsulfinylamino)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
SMILESCCOC(=O)[C@]1(NS(=O)C(C)(C)C)c2cc(C#N)ccc2CC12C[C@@H](C)C(OC(F)F)[C@@H](C)C2
InChIInChI=1S/C25H34F2N2O4S/c1-7-32-21(30)25(29-34(31)23(4,5)6)19-10-17(14-28)8-9-18(19)13-24(25)11-15(2)20(16(3)12-24)33-22(26)27/h8-10,15-16,20,22,29H,7,11-13H2,1-6H3/t15-,16+,20?,24?,25-,34?/m1/s1
InChIKeyXNPQUTPZQTXFRN-FZMDXMCBSA-N
XLogP4.58
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (1R,3'R,5'S)-1-(tert-butylsulfinylamino)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3'R,5'S)-1-(tert-butylsulfinylamino)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The IUPAC name of 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) is ethyl (1R,3'R,5'S)-1-(tert-butylsulfinylamino)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate.
What is the SMILES notation for ethyl (1R,3'R,5'S)-1-(tert-butylsulfinylamino)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The canonical SMILES for ethyl (1R,3'R,5'S)-1-(tert-butylsulfinylamino)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate is CCOC(=O)[C@]1(NS(=O)C(C)(C)C)c2cc(C#N)ccc2CC12C[C@@H](C)C(OC(F)F)[C@@H](C)C2.
What is the InChIKey of ethyl (1R,3'R,5'S)-1-(tert-butylsulfinylamino)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The InChIKey is XNPQUTPZQTXFRN-FZMDXMCBSA-N. The full InChI is InChI=1S/C25H34F2N2O4S/c1-7-32-21(30)25(29-34(31)23(4,5)6)19-10-17(14-28)8-9-18(19)13-24(25)11-15(2)20(16(3)12-24)33-22(26)27/h8-10,15-16,20,22,29H,7,11-13H2,1-6H3/t15-,16+,20?,24?,25-,34?/m1/s1.
What are the key properties of ethyl (1R,3'R,5'S)-1-(tert-butylsulfinylamino)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
ethyl (1R,3'R,5'S)-1-(tert-butylsulfinylamino)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate has a molecular weight of 496.62 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3'R,5'S)-1-(tert-butylsulfinylamino)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate is sourced from PubChem (CID 73331915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).