3-(methylcarbamoyl)-6-[2-(3-methylphenyl)acetyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylic acid

C21H25NO6 — CID 158387776

IUPAC3-(methylcarbamoyl)-6-[2-(3-methylphenyl)acetyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylic acid
SMILESCNC(=O)C1CC(C(=O)O)C2C(C(=O)Cc3cccc(C)c3)CC(C(=O)O)C12
InChIInChI=1S/C21H25NO6/c1-10-4-3-5-11(6-10)7-16(23)12-8-14(20(25)26)18-13(19(24)22-2)9-15(17(12)18)21(27)28/h3-6,12-15,17-18H,7-9H2,1-2H3,(H,22,24)(H,25,26)(H,27,28)
InChIKeyOMFIWIKADXJMRS-UHFFFAOYSA-N
MW387.43 g/mol
LogP1.53
Rot. Bonds6

About 3-(methylcarbamoyl)-6-[2-(3-methylphenyl)acetyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylic acid

3-(methylcarbamoyl)-6-[2-(3-methylphenyl)acetyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylic acid (PubChem CID 158387776) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is 3-(methylcarbamoyl)-6-[2-(3-methylphenyl)acetyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylic acid.

Molecular Properties

Compound Name3-(methylcarbamoyl)-6-[2-(3-methylphenyl)acetyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylic acid
PubChem CID158387776
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Name3-(methylcarbamoyl)-6-[2-(3-methylphenyl)acetyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylic acid
SMILESCNC(=O)C1CC(C(=O)O)C2C(C(=O)Cc3cccc(C)c3)CC(C(=O)O)C12
InChIInChI=1S/C21H25NO6/c1-10-4-3-5-11(6-10)7-16(23)12-8-14(20(25)26)18-13(19(24)22-2)9-15(17(12)18)21(27)28/h3-6,12-15,17-18H,7-9H2,1-2H3,(H,22,24)(H,25,26)(H,27,28)
InChIKeyOMFIWIKADXJMRS-UHFFFAOYSA-N
XLogP1.53
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-(methylcarbamoyl)-6-[2-(3-methylphenyl)acetyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylic acid with MolForge

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Related Compounds

1-(2-adamantyl)-2-(3-methylphenyl)ethanone
CID 81099593
1-[2-(aminomethyl)cyclohexyl]-2-(3-methylphenyl)ethanone
CID 116584625
1-(3-methylphenyl)-3-phenylpropan-2-one
CID 14882321
2-[[(2-methylcyclopropanecarbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 71915487
3-[methyl-[(3-methylphenyl)methyl]amino]cyclobutane-1-carboxylic acid
CID 117042985
2-(methylcarbamoyl)cyclopropane-1-carboxylic acid
CID 45084193
2-(3-methylphenyl)-N-phenylacetamide
CID 6470005
4-methyl-1-[2-(3-methylphenyl)acetyl]piperidine-2-carboxylic acid
CID 114421768
N-cyclohexyl-2-(3-methylphenyl)acetamide
CID 6467373
1-(1-adamantyl)-2-(3-methylphenyl)ethanone
CID 62389784
azanium 2-(3-methylphenyl)acetate
CID 141323779
trans-(1S,2S)-2-(3-methylphenyl)cyclopropane-1-carboxylic acid
CID 28912189

Frequently Asked Questions

What is the IUPAC name of 3-(methylcarbamoyl)-6-[2-(3-methylphenyl)acetyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylic acid?
The IUPAC name of 3-(methylcarbamoyl)-6-[2-(3-methylphenyl)acetyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylic acid (CID 158387776) is 3-(methylcarbamoyl)-6-[2-(3-methylphenyl)acetyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylic acid.
What is the SMILES notation for 3-(methylcarbamoyl)-6-[2-(3-methylphenyl)acetyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylic acid?
The canonical SMILES for 3-(methylcarbamoyl)-6-[2-(3-methylphenyl)acetyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylic acid is CNC(=O)C1CC(C(=O)O)C2C(C(=O)Cc3cccc(C)c3)CC(C(=O)O)C12.
What is the InChIKey of 3-(methylcarbamoyl)-6-[2-(3-methylphenyl)acetyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylic acid?
The InChIKey is OMFIWIKADXJMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6/c1-10-4-3-5-11(6-10)7-16(23)12-8-14(20(25)26)18-13(19(24)22-2)9-15(17(12)18)21(27)28/h3-6,12-15,17-18H,7-9H2,1-2H3,(H,22,24)(H,25,26)(H,27,28).
What are the key properties of 3-(methylcarbamoyl)-6-[2-(3-methylphenyl)acetyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylic acid?
3-(methylcarbamoyl)-6-[2-(3-methylphenyl)acetyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylic acid has a molecular weight of 387.43 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylcarbamoyl)-6-[2-(3-methylphenyl)acetyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylic acid is sourced from PubChem (CID 158387776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).