2-[4-[(2S)-1-methoxycarbonyl-2-methyl-4-propan-2-yloxycarbonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]pyrazolidin-1-yl]acetic acid

C20H34N4O6 — CID 140685065

IUPAC2-[4-[(2S)-1-methoxycarbonyl-2-methyl-4-propan-2-yloxycarbonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]pyrazolidin-1-yl]acetic acid
SMILESCOC(=O)N1C2CCC(C3CNN(CC(=O)O)C3)CC2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C20H34N4O6/c1-12(2)30-19(27)23-9-13(3)24(20(28)29-4)16-6-5-14(7-17(16)23)15-8-21-22(10-15)11-18(25)26/h12-17,21H,5-11H2,1-4H3,(H,25,26)/t13-,14?,15?,16?,17?/m0/s1
InChIKeyVHCHPKCATQNJKD-SIGVMEELSA-N
MW426.51 g/mol
LogP1.36
Rot. Bonds4

About 2-[4-[(2S)-1-methoxycarbonyl-2-methyl-4-propan-2-yloxycarbonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]pyrazolidin-1-yl]acetic acid

2-[4-[(2S)-1-methoxycarbonyl-2-methyl-4-propan-2-yloxycarbonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]pyrazolidin-1-yl]acetic acid (PubChem CID 140685065) has the molecular formula C20H34N4O6 and a molecular weight of 426.51 g/mol. Its IUPAC name is 2-[4-[(2S)-1-methoxycarbonyl-2-methyl-4-propan-2-yloxycarbonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]pyrazolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2S)-1-methoxycarbonyl-2-methyl-4-propan-2-yloxycarbonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]pyrazolidin-1-yl]acetic acid
PubChem CID140685065
Molecular FormulaC20H34N4O6
Molecular Weight426.51 g/mol
Exact Mass426.25
IUPAC Name2-[4-[(2S)-1-methoxycarbonyl-2-methyl-4-propan-2-yloxycarbonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]pyrazolidin-1-yl]acetic acid
SMILESCOC(=O)N1C2CCC(C3CNN(CC(=O)O)C3)CC2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C20H34N4O6/c1-12(2)30-19(27)23-9-13(3)24(20(28)29-4)16-6-5-14(7-17(16)23)15-8-21-22(10-15)11-18(25)26/h12-17,21H,5-11H2,1-4H3,(H,25,26)/t13-,14?,15?,16?,17?/m0/s1
InChIKeyVHCHPKCATQNJKD-SIGVMEELSA-N
XLogP1.36
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(2S)-1-methoxycarbonyl-2-methyl-4-propan-2-yloxycarbonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]pyrazolidin-1-yl]acetic acid with MolForge

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Related Compounds

1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(2-hydroxyethyl)pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate
CID 140684879
1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(imidazolidin-4-ylmethyl)pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate
CID 140684706
propan-2-yl (3S)-7-[1-(cyanomethyl)pyrazolidin-4-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684474
propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-[2-(methanesulfonamido)ethyl]pyrazolidin-4-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684723
propan-2-yl (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140737575
1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[4-(sulfamoylmethyl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate
CID 140684924
1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-(1-methyltriazolidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate
CID 140684858
1-O-methyl 4-O-piperidin-2-yl (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate
CID 140685142
2-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]pyrazolidin-1-yl]acetamide
CID 140684619
2-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]pyrazolidin-1-yl]-N-ethylacetamide
CID 140684597
propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-(1-piperidin-4-ylpyrazolidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684731
1-[(2S)-4-(cyclopropanecarbonyl)-6-[1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
CID 140684728

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-1-methoxycarbonyl-2-methyl-4-propan-2-yloxycarbonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]pyrazolidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[(2S)-1-methoxycarbonyl-2-methyl-4-propan-2-yloxycarbonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]pyrazolidin-1-yl]acetic acid (CID 140685065) is 2-[4-[(2S)-1-methoxycarbonyl-2-methyl-4-propan-2-yloxycarbonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]pyrazolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2S)-1-methoxycarbonyl-2-methyl-4-propan-2-yloxycarbonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]pyrazolidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(2S)-1-methoxycarbonyl-2-methyl-4-propan-2-yloxycarbonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]pyrazolidin-1-yl]acetic acid is COC(=O)N1C2CCC(C3CNN(CC(=O)O)C3)CC2N(C(=O)OC(C)C)C[C@@H]1C.
What is the InChIKey of 2-[4-[(2S)-1-methoxycarbonyl-2-methyl-4-propan-2-yloxycarbonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]pyrazolidin-1-yl]acetic acid?
The InChIKey is VHCHPKCATQNJKD-SIGVMEELSA-N. The full InChI is InChI=1S/C20H34N4O6/c1-12(2)30-19(27)23-9-13(3)24(20(28)29-4)16-6-5-14(7-17(16)23)15-8-21-22(10-15)11-18(25)26/h12-17,21H,5-11H2,1-4H3,(H,25,26)/t13-,14?,15?,16?,17?/m0/s1.
What are the key properties of 2-[4-[(2S)-1-methoxycarbonyl-2-methyl-4-propan-2-yloxycarbonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]pyrazolidin-1-yl]acetic acid?
2-[4-[(2S)-1-methoxycarbonyl-2-methyl-4-propan-2-yloxycarbonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]pyrazolidin-1-yl]acetic acid has a molecular weight of 426.51 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-1-methoxycarbonyl-2-methyl-4-propan-2-yloxycarbonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]pyrazolidin-1-yl]acetic acid is sourced from PubChem (CID 140685065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).