3-[(3R)-3-[methyl-[(4-methylcyclohexyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoic acid

C20H26N2O4 — CID 99811832

IUPAC3-[(3R)-3-[methyl-[(4-methylcyclohexyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESCC1CCC(CN(C)[C@@H]2CC(=O)N(c3cccc(C(=O)O)c3)C2=O)CC1
InChIInChI=1S/C20H26N2O4/c1-13-6-8-14(9-7-13)12-21(2)17-11-18(23)22(19(17)24)16-5-3-4-15(10-16)20(25)26/h3-5,10,13-14,17H,6-9,11-12H2,1-2H3,(H,25,26)/t13?,14?,17-/m1/s1
InChIKeyFAQZCRDIHXHDQL-MQBCKMQZSA-N
MW358.44 g/mol
LogP2.77
Rot. Bonds5

About 3-[(3R)-3-[methyl-[(4-methylcyclohexyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoic acid

3-[(3R)-3-[methyl-[(4-methylcyclohexyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoic acid (PubChem CID 99811832) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 3-[(3R)-3-[methyl-[(4-methylcyclohexyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3R)-3-[methyl-[(4-methylcyclohexyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoic acid
PubChem CID99811832
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name3-[(3R)-3-[methyl-[(4-methylcyclohexyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESCC1CCC(CN(C)[C@@H]2CC(=O)N(c3cccc(C(=O)O)c3)C2=O)CC1
InChIInChI=1S/C20H26N2O4/c1-13-6-8-14(9-7-13)12-21(2)17-11-18(23)22(19(17)24)16-5-3-4-15(10-16)20(25)26/h3-5,10,13-14,17H,6-9,11-12H2,1-2H3,(H,25,26)/t13?,14?,17-/m1/s1
InChIKeyFAQZCRDIHXHDQL-MQBCKMQZSA-N
XLogP2.77
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[(3R)-3-[methyl-[(4-methylcyclohexyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoic acid 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

3-[3-(N-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827280
3-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 7026148
3-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoic acid
CID 7074062
4-[3-(N-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827252
3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
CID 54918750
3-[3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827259
3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoic acid
CID 11888717
N-benzyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)acetamide
CID 3710802
N-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)acetamide
CID 1364939
3-[3-(4-bromoanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43844269
3-(4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl)benzoic acid
CID 11836675
3-[3-(2-hydroxy-5-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827269

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[methyl-[(4-methylcyclohexyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 3-[(3R)-3-[methyl-[(4-methylcyclohexyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoic acid (CID 99811832) is 3-[(3R)-3-[methyl-[(4-methylcyclohexyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[(3R)-3-[methyl-[(4-methylcyclohexyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 3-[(3R)-3-[methyl-[(4-methylcyclohexyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoic acid is CC1CCC(CN(C)[C@@H]2CC(=O)N(c3cccc(C(=O)O)c3)C2=O)CC1.
What is the InChIKey of 3-[(3R)-3-[methyl-[(4-methylcyclohexyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The InChIKey is FAQZCRDIHXHDQL-MQBCKMQZSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-13-6-8-14(9-7-13)12-21(2)17-11-18(23)22(19(17)24)16-5-3-4-15(10-16)20(25)26/h3-5,10,13-14,17H,6-9,11-12H2,1-2H3,(H,25,26)/t13?,14?,17-/m1/s1.
What are the key properties of 3-[(3R)-3-[methyl-[(4-methylcyclohexyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoic acid?
3-[(3R)-3-[methyl-[(4-methylcyclohexyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoic acid has a molecular weight of 358.44 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[methyl-[(4-methylcyclohexyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 99811832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).