trans-(1S,2R)-2-[[[1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

C22H30N2O4 — CID 108755851

IUPACtrans-(1S,2R)-2-[[[1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCc1cccc(C)c1N1CC(C(=O)NC[C@@H]2CCCC[C@@H]2C(=O)O)CC1=O
InChIInChI=1S/C22H30N2O4/c1-3-15-9-6-7-14(2)20(15)24-13-17(11-19(24)25)21(26)23-12-16-8-4-5-10-18(16)22(27)28/h6-7,9,16-18H,3-5,8,10-13H2,1-2H3,(H,23,26)(H,27,28)/t16-,17?,18-/m0/s1
InChIKeyQAYDQVLKSDRHED-RGBJRUIASA-N
MW386.49 g/mol
LogP2.92
Rot. Bonds6

About trans-(1S,2R)-2-[[[1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

trans-(1S,2R)-2-[[[1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 108755851) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is trans-(1S,2R)-2-[[[1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-2-[[[1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID108755851
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Nametrans-(1S,2R)-2-[[[1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCc1cccc(C)c1N1CC(C(=O)NC[C@@H]2CCCC[C@@H]2C(=O)O)CC1=O
InChIInChI=1S/C22H30N2O4/c1-3-15-9-6-7-14(2)20(15)24-13-17(11-19(24)25)21(26)23-12-16-8-4-5-10-18(16)22(27)28/h6-7,9,16-18H,3-5,8,10-13H2,1-2H3,(H,23,26)(H,27,28)/t16-,17?,18-/m0/s1
InChIKeyQAYDQVLKSDRHED-RGBJRUIASA-N
XLogP2.92
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze trans-(1S,2R)-2-[[[1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

trans-(1S,2R)-2-[[[1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 108755850
N-cyclohexyl-1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113186367
3-[[[1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 108767721
N-(2,6-dichlorophenyl)-1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113186499
1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 4739040
(3S)-1-(2-ethyl-6-methylphenyl)-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 29183622
4-(azepane-1-carbonyl)-1-(2-ethyl-6-methylphenyl)pyrrolidin-2-one
CID 113186430
1-(2-ethyl-6-methylphenyl)-N-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 113186454
(3R)-1-(2,6-diethylphenyl)-N-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056356
1-(2,6-diethylphenyl)-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113186866
1-(2-ethyl-6-methylphenyl)-N-[2-(1H-imidazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 122570358
1-(2-ethyl-6-methylphenyl)-N-(2-indol-1-ylethyl)-5-oxopyrrolidine-3-carboxamide
CID 108750557

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-[[[1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-2-[[[1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 108755851) is trans-(1S,2R)-2-[[[1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-2-[[[1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-2-[[[1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is CCc1cccc(C)c1N1CC(C(=O)NC[C@@H]2CCCC[C@@H]2C(=O)O)CC1=O.
What is the InChIKey of trans-(1S,2R)-2-[[[1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is QAYDQVLKSDRHED-RGBJRUIASA-N. The full InChI is InChI=1S/C22H30N2O4/c1-3-15-9-6-7-14(2)20(15)24-13-17(11-19(24)25)21(26)23-12-16-8-4-5-10-18(16)22(27)28/h6-7,9,16-18H,3-5,8,10-13H2,1-2H3,(H,23,26)(H,27,28)/t16-,17?,18-/m0/s1.
What are the key properties of trans-(1S,2R)-2-[[[1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
trans-(1S,2R)-2-[[[1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 386.49 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-[[[1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 108755851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).