ethyl (8R,9S)-9-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-6-methyl-1,4-dithia-6-azaspiro[4.4]nonane-8-carboxylate

C15H21F2N3O2S2 — CID 169281350

IUPACethyl (8R,9S)-9-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-6-methyl-1,4-dithia-6-azaspiro[4.4]nonane-8-carboxylate
SMILESCCOC(=O)[C@H]1CN(C)C2(SCCS2)[C@@H]1c1cc(C)n(C(F)F)n1
InChIInChI=1S/C15H21F2N3O2S2/c1-4-22-13(21)10-8-19(3)15(23-5-6-24-15)12(10)11-7-9(2)20(18-11)14(16)17/h7,10,12,14H,4-6,8H2,1-3H3/t10-,12-/m0/s1
InChIKeyJDNHWVWTKWVDSC-JQWIXIFHSA-N
MW377.48 g/mol
LogP2.93
Rot. Bonds4

About ethyl (8R,9S)-9-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-6-methyl-1,4-dithia-6-azaspiro[4.4]nonane-8-carboxylate

ethyl (8R,9S)-9-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-6-methyl-1,4-dithia-6-azaspiro[4.4]nonane-8-carboxylate (PubChem CID 169281350) has the molecular formula C15H21F2N3O2S2 and a molecular weight of 377.48 g/mol. Its IUPAC name is ethyl (8R,9S)-9-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-6-methyl-1,4-dithia-6-azaspiro[4.4]nonane-8-carboxylate.

Molecular Properties

Compound Nameethyl (8R,9S)-9-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-6-methyl-1,4-dithia-6-azaspiro[4.4]nonane-8-carboxylate
PubChem CID169281350
Molecular FormulaC15H21F2N3O2S2
Molecular Weight377.48 g/mol
Exact Mass377.10
IUPAC Nameethyl (8R,9S)-9-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-6-methyl-1,4-dithia-6-azaspiro[4.4]nonane-8-carboxylate
SMILESCCOC(=O)[C@H]1CN(C)C2(SCCS2)[C@@H]1c1cc(C)n(C(F)F)n1
InChIInChI=1S/C15H21F2N3O2S2/c1-4-22-13(21)10-8-19(3)15(23-5-6-24-15)12(10)11-7-9(2)20(18-11)14(16)17/h7,10,12,14H,4-6,8H2,1-3H3/t10-,12-/m0/s1
InChIKeyJDNHWVWTKWVDSC-JQWIXIFHSA-N
XLogP2.93
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 6-methyl-8-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate
CID 154617836
ethyl (8R,9S)-6-methyl-9-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-8-carboxylate
CID 154617843
1-Methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid
CID 154617878
(3S,4R)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxylic acid
CID 154617888
ethyl (8R,9S)-6-methyl-8-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate
CID 154617958
3-Ethyl-6-methyl-8-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylic acid
CID 155024369
1-Methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylpyrrolidine-3-carboxylic acid
CID 156790170
4-[1-(Difluoromethyl)-5-methylpyrazol-3-yl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxylic acid
CID 162721820
Ethyl 8-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-6-methyl-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate
CID 162721854
(3S,4R)-4-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxylic acid
CID 162721861
4-[1-(Difluoromethyl)-5-methylpyrazol-3-yl]-1-methyl-2-sulfanylpyrrolidine-3-carboxylic acid
CID 168865264
Ethyl 8-methyl-8-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate
CID 169053962

Frequently Asked Questions

What is the IUPAC name of ethyl (8R,9S)-9-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-6-methyl-1,4-dithia-6-azaspiro[4.4]nonane-8-carboxylate?
The IUPAC name of ethyl (8R,9S)-9-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-6-methyl-1,4-dithia-6-azaspiro[4.4]nonane-8-carboxylate (CID 169281350) is ethyl (8R,9S)-9-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-6-methyl-1,4-dithia-6-azaspiro[4.4]nonane-8-carboxylate.
What is the SMILES notation for ethyl (8R,9S)-9-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-6-methyl-1,4-dithia-6-azaspiro[4.4]nonane-8-carboxylate?
The canonical SMILES for ethyl (8R,9S)-9-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-6-methyl-1,4-dithia-6-azaspiro[4.4]nonane-8-carboxylate is CCOC(=O)[C@H]1CN(C)C2(SCCS2)[C@@H]1c1cc(C)n(C(F)F)n1.
What is the InChIKey of ethyl (8R,9S)-9-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-6-methyl-1,4-dithia-6-azaspiro[4.4]nonane-8-carboxylate?
The InChIKey is JDNHWVWTKWVDSC-JQWIXIFHSA-N. The full InChI is InChI=1S/C15H21F2N3O2S2/c1-4-22-13(21)10-8-19(3)15(23-5-6-24-15)12(10)11-7-9(2)20(18-11)14(16)17/h7,10,12,14H,4-6,8H2,1-3H3/t10-,12-/m0/s1.
What are the key properties of ethyl (8R,9S)-9-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-6-methyl-1,4-dithia-6-azaspiro[4.4]nonane-8-carboxylate?
ethyl (8R,9S)-9-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-6-methyl-1,4-dithia-6-azaspiro[4.4]nonane-8-carboxylate has a molecular weight of 377.48 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (8R,9S)-9-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-6-methyl-1,4-dithia-6-azaspiro[4.4]nonane-8-carboxylate is sourced from PubChem (CID 169281350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).