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

C19H31F3N4O3 — CID 140684741

IUPACpropan-2-yl (3S)-4-acetyl-3-methyl-7-[3-(trifluoromethyl)pyrazolidin-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCC(=O)N1C2CCC(C3CNNC3C(F)(F)F)CC2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C19H31F3N4O3/c1-10(2)29-18(28)25-9-11(3)26(12(4)27)15-6-5-13(7-16(15)25)14-8-23-24-17(14)19(20,21)22/h10-11,13-17,23-24H,5-9H2,1-4H3/t11-,13?,14?,15?,16?,17?/m0/s1
InChIKeyGGXBKCGDUOORGF-RCBNQGHTSA-N
MW420.48 g/mol
LogP2.28
Rot. Bonds2

About 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

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 (PubChem CID 140684741) has the molecular formula C19H31F3N4O3 and a molecular weight of 420.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-2-yl (3S)-4-acetyl-3-methyl-7-[3-(trifluoromethyl)pyrazolidin-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
PubChem CID140684741
Molecular FormulaC19H31F3N4O3
Molecular Weight420.48 g/mol
Exact Mass420.23
IUPAC Namepropan-2-yl (3S)-4-acetyl-3-methyl-7-[3-(trifluoromethyl)pyrazolidin-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCC(=O)N1C2CCC(C3CNNC3C(F)(F)F)CC2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C19H31F3N4O3/c1-10(2)29-18(28)25-9-11(3)26(12(4)27)15-6-5-13(7-16(15)25)14-8-23-24-17(14)19(20,21)22/h10-11,13-17,23-24H,5-9H2,1-4H3/t11-,13?,14?,15?,16?,17?/m0/s1
InChIKeyGGXBKCGDUOORGF-RCBNQGHTSA-N
XLogP2.28
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 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
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
[3-(trifluoromethyl)piperidin-2-yl] (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684442
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
(5-fluoropiperidin-3-yl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684649
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1C2CCC(C3CNNC3C(F)(F)F)CC2N(C(=O)OC(C)C)C[C@@H]1C.
What is the InChIKey of 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?
The InChIKey is GGXBKCGDUOORGF-RCBNQGHTSA-N. The full InChI is InChI=1S/C19H31F3N4O3/c1-10(2)29-18(28)25-9-11(3)26(12(4)27)15-6-5-13(7-16(15)25)14-8-23-24-17(14)19(20,21)22/h10-11,13-17,23-24H,5-9H2,1-4H3/t11-,13?,14?,15?,16?,17?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 420.48 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140684741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).