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

C22H37FN2O5S — CID 140684347

IUPACpropan-2-yl (3S)-4-acetyl-7-(3-fluoro-4-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCC(=O)N1C2CCC(C3CCC(S(C)(=O)=O)C(F)C3)CC2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C22H37FN2O5S/c1-13(2)30-22(27)24-12-14(3)25(15(4)26)19-8-6-17(11-20(19)24)16-7-9-21(18(23)10-16)31(5,28)29/h13-14,16-21H,6-12H2,1-5H3/t14-,16?,17?,18?,19?,20?,21?/m0/s1
InChIKeyZHCHFUMWISSABB-VOKXCIFESA-N
MW460.61 g/mol
LogP3.17
Rot. Bonds3

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

propan-2-yl (3S)-4-acetyl-7-(3-fluoro-4-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (PubChem CID 140684347) has the molecular formula C22H37FN2O5S and a molecular weight of 460.61 g/mol. Its IUPAC name is propan-2-yl (3S)-4-acetyl-7-(3-fluoro-4-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3S)-4-acetyl-7-(3-fluoro-4-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
PubChem CID140684347
Molecular FormulaC22H37FN2O5S
Molecular Weight460.61 g/mol
Exact Mass460.24
IUPAC Namepropan-2-yl (3S)-4-acetyl-7-(3-fluoro-4-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCC(=O)N1C2CCC(C3CCC(S(C)(=O)=O)C(F)C3)CC2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C22H37FN2O5S/c1-13(2)30-22(27)24-12-14(3)25(15(4)26)19-8-6-17(11-20(19)24)16-7-9-21(18(23)10-16)31(5,28)29/h13-14,16-21H,6-12H2,1-5H3/t14-,16?,17?,18?,19?,20?,21?/m0/s1
InChIKeyZHCHFUMWISSABB-VOKXCIFESA-N
XLogP3.17
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-4-acetyl-7-(3-fluoro-4-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The IUPAC name of propan-2-yl (3S)-4-acetyl-7-(3-fluoro-4-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (CID 140684347) is propan-2-yl (3S)-4-acetyl-7-(3-fluoro-4-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.
What is the SMILES notation for propan-2-yl (3S)-4-acetyl-7-(3-fluoro-4-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The canonical SMILES for propan-2-yl (3S)-4-acetyl-7-(3-fluoro-4-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is CC(=O)N1C2CCC(C3CCC(S(C)(=O)=O)C(F)C3)CC2N(C(=O)OC(C)C)C[C@@H]1C.
What is the InChIKey of propan-2-yl (3S)-4-acetyl-7-(3-fluoro-4-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The InChIKey is ZHCHFUMWISSABB-VOKXCIFESA-N. The full InChI is InChI=1S/C22H37FN2O5S/c1-13(2)30-22(27)24-12-14(3)25(15(4)26)19-8-6-17(11-20(19)24)16-7-9-21(18(23)10-16)31(5,28)29/h13-14,16-21H,6-12H2,1-5H3/t14-,16?,17?,18?,19?,20?,21?/m0/s1.
What are the key properties of propan-2-yl (3S)-4-acetyl-7-(3-fluoro-4-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
propan-2-yl (3S)-4-acetyl-7-(3-fluoro-4-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate has a molecular weight of 460.61 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-4-acetyl-7-(3-fluoro-4-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is sourced from PubChem (CID 140684347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).