1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazolidin-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate

C20H33F3N4O4 — CID 140684357

IUPAC1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazolidin-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate
SMILESCOC(=O)N1C2CCC(C3CNN(CC(F)(F)F)C3)CC2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C20H33F3N4O4/c1-12(2)31-18(28)26-9-13(3)27(19(29)30-4)16-6-5-14(7-17(16)26)15-8-24-25(10-15)11-20(21,22)23/h12-17,24H,5-11H2,1-4H3/t13-,14?,15?,16?,17?/m0/s1
InChIKeyJALSIDVMOUGVMU-SIGVMEELSA-N
MW450.50 g/mol
LogP2.84
Rot. Bonds3

About 1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazolidin-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate

1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazolidin-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate (PubChem CID 140684357) has the molecular formula C20H33F3N4O4 and a molecular weight of 450.50 g/mol. Its IUPAC name is 1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazolidin-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazolidin-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate
PubChem CID140684357
Molecular FormulaC20H33F3N4O4
Molecular Weight450.50 g/mol
Exact Mass450.25
IUPAC Name1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazolidin-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate
SMILESCOC(=O)N1C2CCC(C3CNN(CC(F)(F)F)C3)CC2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C20H33F3N4O4/c1-12(2)31-18(28)26-9-13(3)27(19(29)30-4)16-6-5-14(7-17(16)26)15-8-24-25(10-15)11-20(21,22)23/h12-17,24H,5-11H2,1-4H3/t13-,14?,15?,16?,17?/m0/s1
InChIKeyJALSIDVMOUGVMU-SIGVMEELSA-N
XLogP2.84
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazolidin-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate with MolForge

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Related Compounds

propan-2-yl (3S)-4-acetyl-7-(1,3-diamino-4,4,4-trifluorobutan-2-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 118080652
(2-fluoro-5-methylcyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 118081049
(2-fluoro-4-methoxycyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684315
(2,5-difluorocyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684330
propan-2-yl (3S)-4-acetyl-7-[1-[(2,2-difluorocyclopropyl)methyl]pyrazolidin-4-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684492
propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[1-(2,2,2-trifluoroethyl)pyrazolidin-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684517
(3-fluorocyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684613
propan-2-yl (3S)-4-acetyl-3-methyl-7-[3-(trifluoromethyl)pyrazolidin-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684741
(2-fluorocyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684815
(2,4-difluorocyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684832
propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2,2,2-trifluoroethyl)pyrazolidin-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684984
propan-2-yl (3S)-4-acetyl-7-[1-(difluoromethyl)pyrazolidin-4-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684986

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazolidin-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate?
The IUPAC name of 1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazolidin-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate (CID 140684357) is 1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazolidin-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate.
What is the SMILES notation for 1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazolidin-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate?
The canonical SMILES for 1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazolidin-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate is COC(=O)N1C2CCC(C3CNN(CC(F)(F)F)C3)CC2N(C(=O)OC(C)C)C[C@@H]1C.
What is the InChIKey of 1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazolidin-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate?
The InChIKey is JALSIDVMOUGVMU-SIGVMEELSA-N. The full InChI is InChI=1S/C20H33F3N4O4/c1-12(2)31-18(28)26-9-13(3)27(19(29)30-4)16-6-5-14(7-17(16)26)15-8-24-25(10-15)11-20(21,22)23/h12-17,24H,5-11H2,1-4H3/t13-,14?,15?,16?,17?/m0/s1.
What are the key properties of 1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazolidin-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate?
1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazolidin-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate has a molecular weight of 450.50 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazolidin-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate is sourced from PubChem (CID 140684357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).