ethyl (4aS,5R,8aR)-4-[2-(3,4-dichlorophenyl)acetyl]-5-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

C23H31Cl2N3O3 — CID 86581278

IUPACethyl (4aS,5R,8aR)-4-[2-(3,4-dichlorophenyl)acetyl]-5-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]2[C@H](N3CCCC3)CCC[C@H]21
InChIInChI=1S/C23H31Cl2N3O3/c1-2-31-23(30)27-12-13-28(21(29)15-16-8-9-17(24)18(25)14-16)22-19(6-5-7-20(22)27)26-10-3-4-11-26/h8-9,14,19-20,22H,2-7,10-13,15H2,1H3/t19-,20-,22+/m1/s1
InChIKeyQBPJJWQYSRZQSP-SJBKTWHCSA-N
MW468.43 g/mol
LogP4.22
Rot. Bonds4

About ethyl (4aS,5R,8aR)-4-[2-(3,4-dichlorophenyl)acetyl]-5-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

ethyl (4aS,5R,8aR)-4-[2-(3,4-dichlorophenyl)acetyl]-5-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (PubChem CID 86581278) has the molecular formula C23H31Cl2N3O3 and a molecular weight of 468.43 g/mol. Its IUPAC name is ethyl (4aS,5R,8aR)-4-[2-(3,4-dichlorophenyl)acetyl]-5-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Nameethyl (4aS,5R,8aR)-4-[2-(3,4-dichlorophenyl)acetyl]-5-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
PubChem CID86581278
Molecular FormulaC23H31Cl2N3O3
Molecular Weight468.43 g/mol
Exact Mass467.17
IUPAC Nameethyl (4aS,5R,8aR)-4-[2-(3,4-dichlorophenyl)acetyl]-5-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]2[C@H](N3CCCC3)CCC[C@H]21
InChIInChI=1S/C23H31Cl2N3O3/c1-2-31-23(30)27-12-13-28(21(29)15-16-8-9-17(24)18(25)14-16)22-19(6-5-7-20(22)27)26-10-3-4-11-26/h8-9,14,19-20,22H,2-7,10-13,15H2,1H3/t19-,20-,22+/m1/s1
InChIKeyQBPJJWQYSRZQSP-SJBKTWHCSA-N
XLogP4.22
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.43
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (4aS,5R,8aR)-4-[2-(3,4-dichlorophenyl)acetyl]-5-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate with MolForge

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Related Compounds

4-[4-[2-(3,4-dichlorophenyl)acetyl]-5-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-4-oxobutanoic acid
CID 68776205
1-[(4aR,8R,8aR)-4-methyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 86581567
1-[(4aR,8R,8aS)-4-butyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 86581568
1-(4-benzyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 68777946
1-[(4aS,8R)-4-methyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 138712809
2-[(4aS,8R,8aR)-1-[2-(3,4-dichlorophenyl)acetyl]-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-4-yl]acetamide
CID 167684044
methyl (1R,2R,5S)-8-[2-(3,4-dichlorophenyl)acetyl]-2-pyrrolidin-1-yl-6,8-diazabicyclo[3.2.2]nonane-6-carboxylate
CID 46237584
1-[(4aS,8aR)-4-(2-oxo-2-pyrrolidin-1-ylethyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 165381939
1-[(4aR,8S,8aS)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 158912756
1-[(8R,8aR)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 138713256
1-[(4aS,8aR)-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 167640503
1-[(4aS,8aR)-4-(1-hydroxycyclopentanecarbonyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 167662944

Frequently Asked Questions

What is the IUPAC name of ethyl (4aS,5R,8aR)-4-[2-(3,4-dichlorophenyl)acetyl]-5-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The IUPAC name of ethyl (4aS,5R,8aR)-4-[2-(3,4-dichlorophenyl)acetyl]-5-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (CID 86581278) is ethyl (4aS,5R,8aR)-4-[2-(3,4-dichlorophenyl)acetyl]-5-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.
What is the SMILES notation for ethyl (4aS,5R,8aR)-4-[2-(3,4-dichlorophenyl)acetyl]-5-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The canonical SMILES for ethyl (4aS,5R,8aR)-4-[2-(3,4-dichlorophenyl)acetyl]-5-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is CCOC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]2[C@H](N3CCCC3)CCC[C@H]21.
What is the InChIKey of ethyl (4aS,5R,8aR)-4-[2-(3,4-dichlorophenyl)acetyl]-5-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The InChIKey is QBPJJWQYSRZQSP-SJBKTWHCSA-N. The full InChI is InChI=1S/C23H31Cl2N3O3/c1-2-31-23(30)27-12-13-28(21(29)15-16-8-9-17(24)18(25)14-16)22-19(6-5-7-20(22)27)26-10-3-4-11-26/h8-9,14,19-20,22H,2-7,10-13,15H2,1H3/t19-,20-,22+/m1/s1.
What are the key properties of ethyl (4aS,5R,8aR)-4-[2-(3,4-dichlorophenyl)acetyl]-5-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
ethyl (4aS,5R,8aR)-4-[2-(3,4-dichlorophenyl)acetyl]-5-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate has a molecular weight of 468.43 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aS,5R,8aR)-4-[2-(3,4-dichlorophenyl)acetyl]-5-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is sourced from PubChem (CID 86581278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).