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

C22H35F3N4O3 — CID 140684517

IUPACpropan-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
SMILESCC(C)OC(=O)N1C[C@H](C)N(C(=O)C2CC2)C2CCC(C3CNN(CC(F)(F)F)C3)CC21
InChIInChI=1S/C22H35F3N4O3/c1-13(2)32-21(31)28-10-14(3)29(20(30)15-4-5-15)18-7-6-16(8-19(18)28)17-9-26-27(11-17)12-22(23,24)25/h13-19,26H,4-12H2,1-3H3/t14-,16?,17?,18?,19?/m0/s1
InChIKeyUDFQXUKDBSIALQ-DHBQWTBNSA-N
MW460.54 g/mol
LogP3.01
Rot. Bonds4

About 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

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 (PubChem CID 140684517) has the molecular formula C22H35F3N4O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID140684517
Molecular FormulaC22H35F3N4O3
Molecular Weight460.54 g/mol
Exact Mass460.27
IUPAC Namepropan-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
SMILESCC(C)OC(=O)N1C[C@H](C)N(C(=O)C2CC2)C2CCC(C3CNN(CC(F)(F)F)C3)CC21
InChIInChI=1S/C22H35F3N4O3/c1-13(2)32-21(31)28-10-14(3)29(20(30)15-4-5-15)18-7-6-16(8-19(18)28)17-9-26-27(11-17)12-22(23,24)25/h13-19,26H,4-12H2,1-3H3/t14-,16?,17?,18?,19?/m0/s1
InChIKeyUDFQXUKDBSIALQ-DHBQWTBNSA-N
XLogP3.01
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)OC(=O)N1C[C@H](C)N(C(=O)C2CC2)C2CCC(C3CNN(CC(F)(F)F)C3)CC21.
What is the InChIKey of 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?
The InChIKey is UDFQXUKDBSIALQ-DHBQWTBNSA-N. The full InChI is InChI=1S/C22H35F3N4O3/c1-13(2)32-21(31)28-10-14(3)29(20(30)15-4-5-15)18-7-6-16(8-19(18)28)17-9-26-27(11-17)12-22(23,24)25/h13-19,26H,4-12H2,1-3H3/t14-,16?,17?,18?,19?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 460.54 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140684517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).