3-[(2,5-dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

C18H25NO3 — CID 3094918

IUPAC3-[(2,5-dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCc1ccc(C)c(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)c1
InChIInChI=1S/C18H25NO3/c1-11-6-7-12(2)14(10-11)19-15(20)13-8-9-18(5,16(21)22)17(13,3)4/h6-7,10,13H,8-9H2,1-5H3,(H,19,20)(H,21,22)
InChIKeyGUZKZSJIGLZHCM-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.77
Rot. Bonds3

About 3-[(2,5-dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

3-[(2,5-dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (PubChem CID 3094918) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
PubChem CID3094918
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name3-[(2,5-dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCc1ccc(C)c(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)c1
InChIInChI=1S/C18H25NO3/c1-11-6-7-12(2)14(10-11)19-15(20)13-8-9-18(5,16(21)22)17(13,3)4/h6-7,10,13H,8-9H2,1-5H3,(H,19,20)(H,21,22)
InChIKeyGUZKZSJIGLZHCM-UHFFFAOYSA-N
XLogP3.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The IUPAC name of 3-[(2,5-dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (CID 3094918) is 3-[(2,5-dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[(2,5-dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is Cc1ccc(C)c(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)c1.
What is the InChIKey of 3-[(2,5-dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is GUZKZSJIGLZHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-11-6-7-12(2)14(10-11)19-15(20)13-8-9-18(5,16(21)22)17(13,3)4/h6-7,10,13H,8-9H2,1-5H3,(H,19,20)(H,21,22).
What are the key properties of 3-[(2,5-dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
3-[(2,5-dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid has a molecular weight of 303.40 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 3094918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).