4-[[3-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid

C20H28N2O3 — CID 122024108

IUPAC4-[[3-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(C2CCN(C(=O)NC3CCC(C(=O)O)CC3)C2)c(C)c1
InChIInChI=1S/C20H28N2O3/c1-13-3-8-18(14(2)11-13)16-9-10-22(12-16)20(25)21-17-6-4-15(5-7-17)19(23)24/h3,8,11,15-17H,4-7,9-10,12H2,1-2H3,(H,21,25)(H,23,24)
InChIKeyHIWUWNJHSNIMLC-UHFFFAOYSA-N
MW344.45 g/mol
LogP3.45
Rot. Bonds3

About 4-[[3-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[3-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122024108) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is 4-[[3-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID122024108
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name4-[[3-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(C2CCN(C(=O)NC3CCC(C(=O)O)CC3)C2)c(C)c1
InChIInChI=1S/C20H28N2O3/c1-13-3-8-18(14(2)11-13)16-9-10-22(12-16)20(25)21-17-6-4-15(5-7-17)19(23)24/h3,8,11,15-17H,4-7,9-10,12H2,1-2H3,(H,21,25)(H,23,24)
InChIKeyHIWUWNJHSNIMLC-UHFFFAOYSA-N
XLogP3.45
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[3-(4-ethylphenyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122024709
N-cyclopropyl-4-(2,4-dimethylphenyl)piperazine-1-carboxamide
CID 113075398
1-[[1-(4-methylbenzoyl)piperidin-4-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122000335
4-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122025142
N-cyclopentyl-4-(2,4-dimethylbenzoyl)piperazine-1-carboxamide
CID 110812326
4-[(4-methylazepane-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 63626346
4-[(3-benzylpyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 122023397
cis-(1R,3S)-3-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 114172994
(3R)-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-phenylpyrrolidine-1-carboxamide
CID 95592066
4-[[3-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122023327
4-[[2-(hydroxymethyl)morpholine-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 81204653
1-[3-(2,4-dimethylphenyl)pyrrolidin-1-yl]-2-(5-hydroxy-2-pyridinyl)ethanone
CID 166277963

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 122024108) is 4-[[3-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid is Cc1ccc(C2CCN(C(=O)NC3CCC(C(=O)O)CC3)C2)c(C)c1.
What is the InChIKey of 4-[[3-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is HIWUWNJHSNIMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-13-3-8-18(14(2)11-13)16-9-10-22(12-16)20(25)21-17-6-4-15(5-7-17)19(23)24/h3,8,11,15-17H,4-7,9-10,12H2,1-2H3,(H,21,25)(H,23,24).
What are the key properties of 4-[[3-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[3-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 344.45 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122024108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).