3-(dimethylcarbamoyl)-2-(iodomethyl)-1,2-dimethylcyclopentane-1-carboxylic acid

C12H20INO3 — CID 3260711

IUPAC3-(dimethylcarbamoyl)-2-(iodomethyl)-1,2-dimethylcyclopentane-1-carboxylic acid
SMILESCN(C)C(=O)C1CCC(C)(C(=O)O)C1(C)CI
InChIInChI=1S/C12H20INO3/c1-11(10(16)17)6-5-8(9(15)14(3)4)12(11,2)7-13/h8H,5-7H2,1-4H3,(H,16,17)
InChIKeyQVZLRUVLDDIRGR-UHFFFAOYSA-N
MW353.20 g/mol
LogP2.02
Rot. Bonds3

About 3-(dimethylcarbamoyl)-2-(iodomethyl)-1,2-dimethylcyclopentane-1-carboxylic acid

3-(dimethylcarbamoyl)-2-(iodomethyl)-1,2-dimethylcyclopentane-1-carboxylic acid (PubChem CID 3260711) has the molecular formula C12H20INO3 and a molecular weight of 353.20 g/mol. Its IUPAC name is 3-(dimethylcarbamoyl)-2-(iodomethyl)-1,2-dimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(dimethylcarbamoyl)-2-(iodomethyl)-1,2-dimethylcyclopentane-1-carboxylic acid
PubChem CID3260711
Molecular FormulaC12H20INO3
Molecular Weight353.20 g/mol
Exact Mass353.05
IUPAC Name3-(dimethylcarbamoyl)-2-(iodomethyl)-1,2-dimethylcyclopentane-1-carboxylic acid
SMILESCN(C)C(=O)C1CCC(C)(C(=O)O)C1(C)CI
InChIInChI=1S/C12H20INO3/c1-11(10(16)17)6-5-8(9(15)14(3)4)12(11,2)7-13/h8H,5-7H2,1-4H3,(H,16,17)
InChIKeyQVZLRUVLDDIRGR-UHFFFAOYSA-N
XLogP2.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.20
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylcarbamoyl)-2-(iodomethyl)-1,2-dimethylcyclopentane-1-carboxylic acid?
The IUPAC name of 3-(dimethylcarbamoyl)-2-(iodomethyl)-1,2-dimethylcyclopentane-1-carboxylic acid (CID 3260711) is 3-(dimethylcarbamoyl)-2-(iodomethyl)-1,2-dimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-(dimethylcarbamoyl)-2-(iodomethyl)-1,2-dimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for 3-(dimethylcarbamoyl)-2-(iodomethyl)-1,2-dimethylcyclopentane-1-carboxylic acid is CN(C)C(=O)C1CCC(C)(C(=O)O)C1(C)CI.
What is the InChIKey of 3-(dimethylcarbamoyl)-2-(iodomethyl)-1,2-dimethylcyclopentane-1-carboxylic acid?
The InChIKey is QVZLRUVLDDIRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20INO3/c1-11(10(16)17)6-5-8(9(15)14(3)4)12(11,2)7-13/h8H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 3-(dimethylcarbamoyl)-2-(iodomethyl)-1,2-dimethylcyclopentane-1-carboxylic acid?
3-(dimethylcarbamoyl)-2-(iodomethyl)-1,2-dimethylcyclopentane-1-carboxylic acid has a molecular weight of 353.20 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylcarbamoyl)-2-(iodomethyl)-1,2-dimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 3260711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).