ethyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

C21H35FN2O5S — CID 140684913

IUPACethyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCCOC(=O)N1C[C@H](C)N(C(C)=O)C2CCC(C3CCC(F)C(S(C)(=O)=O)C3)CC21
InChIInChI=1S/C21H35FN2O5S/c1-5-29-21(26)23-12-13(2)24(14(3)25)18-9-7-15(10-19(18)23)16-6-8-17(22)20(11-16)30(4,27)28/h13,15-20H,5-12H2,1-4H3/t13-,15?,16?,17?,18?,19?,20?/m0/s1
InChIKeyJDJLMTGRJLSLQM-HARDYTLKSA-N
MW446.59 g/mol
LogP2.78
Rot. Bonds3

About ethyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

ethyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (PubChem CID 140684913) has the molecular formula C21H35FN2O5S and a molecular weight of 446.59 g/mol. Its IUPAC name is ethyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
PubChem CID140684913
Molecular FormulaC21H35FN2O5S
Molecular Weight446.59 g/mol
Exact Mass446.23
IUPAC Nameethyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCCOC(=O)N1C[C@H](C)N(C(C)=O)C2CCC(C3CCC(F)C(S(C)(=O)=O)C3)CC21
InChIInChI=1S/C21H35FN2O5S/c1-5-29-21(26)23-12-13(2)24(14(3)25)18-9-7-15(10-19(18)23)16-6-8-17(22)20(11-16)30(4,27)28/h13,15-20H,5-12H2,1-4H3/t13-,15?,16?,17?,18?,19?,20?/m0/s1
InChIKeyJDJLMTGRJLSLQM-HARDYTLKSA-N
XLogP2.78
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The IUPAC name of ethyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (CID 140684913) is ethyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.
What is the SMILES notation for ethyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The canonical SMILES for ethyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is CCOC(=O)N1C[C@H](C)N(C(C)=O)C2CCC(C3CCC(F)C(S(C)(=O)=O)C3)CC21.
What is the InChIKey of ethyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The InChIKey is JDJLMTGRJLSLQM-HARDYTLKSA-N. The full InChI is InChI=1S/C21H35FN2O5S/c1-5-29-21(26)23-12-13(2)24(14(3)25)18-9-7-15(10-19(18)23)16-6-8-17(22)20(11-16)30(4,27)28/h13,15-20H,5-12H2,1-4H3/t13-,15?,16?,17?,18?,19?,20?/m0/s1.
What are the key properties of ethyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
ethyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate has a molecular weight of 446.59 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is sourced from PubChem (CID 140684913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).