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

C22H36F2N4O3 — CID 140684492

IUPACpropan-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
SMILESCC(=O)N1C2CCC(C3CNN(CC4CC4(F)F)C3)CC2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C22H36F2N4O3/c1-13(2)31-21(30)27-10-14(3)28(15(4)29)19-6-5-16(7-20(19)27)17-9-25-26(11-17)12-18-8-22(18,23)24/h13-14,16-20,25H,5-12H2,1-4H3/t14-,16?,17?,18?,19?,20?/m0/s1
InChIKeyYMBGHRXJYGQBHR-XSKKXZQRSA-N
MW442.55 g/mol
LogP2.71
Rot. Bonds4

About 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

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 (PubChem CID 140684492) has the molecular formula C22H36F2N4O3 and a molecular weight of 442.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID140684492
Molecular FormulaC22H36F2N4O3
Molecular Weight442.55 g/mol
Exact Mass442.28
IUPAC Namepropan-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
SMILESCC(=O)N1C2CCC(C3CNN(CC4CC4(F)F)C3)CC2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C22H36F2N4O3/c1-13(2)31-21(30)27-10-14(3)28(15(4)29)19-6-5-16(7-20(19)27)17-9-25-26(11-17)12-18-8-22(18,23)24/h13-14,16-20,25H,5-12H2,1-4H3/t14-,16?,17?,18?,19?,20?/m0/s1
InChIKeyYMBGHRXJYGQBHR-XSKKXZQRSA-N
XLogP2.71
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
1-[(2S)-4-(cyclopropanecarbonyl)-6-[1-(2,2-difluoroethyl)pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
CID 140684385
[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-(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1C2CCC(C3CNN(CC4CC4(F)F)C3)CC2N(C(=O)OC(C)C)C[C@@H]1C.
What is the InChIKey of 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?
The InChIKey is YMBGHRXJYGQBHR-XSKKXZQRSA-N. The full InChI is InChI=1S/C22H36F2N4O3/c1-13(2)31-21(30)27-10-14(3)28(15(4)29)19-6-5-16(7-20(19)27)17-9-25-26(11-17)12-18-8-22(18,23)24/h13-14,16-20,25H,5-12H2,1-4H3/t14-,16?,17?,18?,19?,20?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 442.55 g/mol, XLogP of 2.71, 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-acetyl-7-[1-[(2,2-difluorocyclopropyl)methyl]pyrazolidin-4-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is sourced from PubChem (CID 140684492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).