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

C19H32F2N4O3 — CID 140684986

IUPACpropan-2-yl (3S)-4-acetyl-7-[1-(difluoromethyl)pyrazolidin-4-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCC(=O)N1C2CCC(C3CNN(C(F)F)C3)CC2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C19H32F2N4O3/c1-11(2)28-19(27)23-9-12(3)25(13(4)26)16-6-5-14(7-17(16)23)15-8-22-24(10-15)18(20)21/h11-12,14-18,22H,5-10H2,1-4H3/t12-,14?,15?,16?,17?/m0/s1
InChIKeyOLMXYWNAUMVRDI-NICGVCSZSA-N
MW402.49 g/mol
LogP2.28
Rot. Bonds3

About 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

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 (PubChem CID 140684986) has the molecular formula C19H32F2N4O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-2-yl (3S)-4-acetyl-7-[1-(difluoromethyl)pyrazolidin-4-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
PubChem CID140684986
Molecular FormulaC19H32F2N4O3
Molecular Weight402.49 g/mol
Exact Mass402.24
IUPAC Namepropan-2-yl (3S)-4-acetyl-7-[1-(difluoromethyl)pyrazolidin-4-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCC(=O)N1C2CCC(C3CNN(C(F)F)C3)CC2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C19H32F2N4O3/c1-11(2)28-19(27)23-9-12(3)25(13(4)26)16-6-5-14(7-17(16)23)15-8-22-24(10-15)18(20)21/h11-12,14-18,22H,5-10H2,1-4H3/t12-,14?,15?,16?,17?/m0/s1
InChIKeyOLMXYWNAUMVRDI-NICGVCSZSA-N
XLogP2.28
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1C2CCC(C3CNN(C(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-(difluoromethyl)pyrazolidin-4-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The InChIKey is OLMXYWNAUMVRDI-NICGVCSZSA-N. The full InChI is InChI=1S/C19H32F2N4O3/c1-11(2)28-19(27)23-9-12(3)25(13(4)26)16-6-5-14(7-17(16)23)15-8-22-24(10-15)18(20)21/h11-12,14-18,22H,5-10H2,1-4H3/t12-,14?,15?,16?,17?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 402.49 g/mol, XLogP of 2.28, 3 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-(difluoromethyl)pyrazolidin-4-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is sourced from PubChem (CID 140684986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).