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

C21H25F2NO3 — CID 144584295

IUPACethyl (1S,3'S,5'R)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[1,3-dihydroindene-2,1'-cyclohexane]-1-carboxylate
SMILESCCOC(=O)[C@@H]1c2cc(C#N)ccc2CC12C[C@@H](C)C(OC(F)F)[C@@H](C)C2
InChIInChI=1S/C21H25F2NO3/c1-4-26-19(25)17-16-7-14(11-24)5-6-15(16)10-21(17)8-12(2)18(13(3)9-21)27-20(22)23/h5-7,12-13,17-18,20H,4,8-10H2,1-3H3/t12-,13+,17-,18?,21?/m0/s1
InChIKeyDPTJSIPYNQEWSI-LXQRILFASA-N
MW377.43 g/mol
LogP4.42
Rot. Bonds4

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

ethyl (1S,3'S,5'R)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[1,3-dihydroindene-2,1'-cyclohexane]-1-carboxylate (PubChem CID 144584295) has the molecular formula C21H25F2NO3 and a molecular weight of 377.43 g/mol. Its IUPAC name is ethyl (1S,3'S,5'R)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[1,3-dihydroindene-2,1'-cyclohexane]-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3'S,5'R)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[1,3-dihydroindene-2,1'-cyclohexane]-1-carboxylate
PubChem CID144584295
Molecular FormulaC21H25F2NO3
Molecular Weight377.43 g/mol
Exact Mass377.18
IUPAC Nameethyl (1S,3'S,5'R)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[1,3-dihydroindene-2,1'-cyclohexane]-1-carboxylate
SMILESCCOC(=O)[C@@H]1c2cc(C#N)ccc2CC12C[C@@H](C)C(OC(F)F)[C@@H](C)C2
InChIInChI=1S/C21H25F2NO3/c1-4-26-19(25)17-16-7-14(11-24)5-6-15(16)10-21(17)8-12(2)18(13(3)9-21)27-20(22)23/h5-7,12-13,17-18,20H,4,8-10H2,1-3H3/t12-,13+,17-,18?,21?/m0/s1
InChIKeyDPTJSIPYNQEWSI-LXQRILFASA-N
XLogP4.42
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3'S,5'R)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[1,3-dihydroindene-2,1'-cyclohexane]-1-carboxylate?
The IUPAC name of ethyl (1S,3'S,5'R)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[1,3-dihydroindene-2,1'-cyclohexane]-1-carboxylate (CID 144584295) is ethyl (1S,3'S,5'R)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[1,3-dihydroindene-2,1'-cyclohexane]-1-carboxylate.
What is the SMILES notation for ethyl (1S,3'S,5'R)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[1,3-dihydroindene-2,1'-cyclohexane]-1-carboxylate?
The canonical SMILES for ethyl (1S,3'S,5'R)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[1,3-dihydroindene-2,1'-cyclohexane]-1-carboxylate is CCOC(=O)[C@@H]1c2cc(C#N)ccc2CC12C[C@@H](C)C(OC(F)F)[C@@H](C)C2.
What is the InChIKey of ethyl (1S,3'S,5'R)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[1,3-dihydroindene-2,1'-cyclohexane]-1-carboxylate?
The InChIKey is DPTJSIPYNQEWSI-LXQRILFASA-N. The full InChI is InChI=1S/C21H25F2NO3/c1-4-26-19(25)17-16-7-14(11-24)5-6-15(16)10-21(17)8-12(2)18(13(3)9-21)27-20(22)23/h5-7,12-13,17-18,20H,4,8-10H2,1-3H3/t12-,13+,17-,18?,21?/m0/s1.
What are the key properties of ethyl (1S,3'S,5'R)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[1,3-dihydroindene-2,1'-cyclohexane]-1-carboxylate?
ethyl (1S,3'S,5'R)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[1,3-dihydroindene-2,1'-cyclohexane]-1-carboxylate has a molecular weight of 377.43 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3'S,5'R)-6-cyano-4'-(difluoromethoxy)-3',5'-dimethylspiro[1,3-dihydroindene-2,1'-cyclohexane]-1-carboxylate is sourced from PubChem (CID 144584295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).