(1R,2R,3S)-2-(bromomethyl)-3-(dimethylcarbamoyl)-1,2-dimethylcyclopentane-1-carboxylic acid

C12H20BrNO3 — CID 7060653

IUPAC(1R,2R,3S)-2-(bromomethyl)-3-(dimethylcarbamoyl)-1,2-dimethylcyclopentane-1-carboxylic acid
SMILESCN(C)C(=O)[C@H]1CC[C@@](C)(C(=O)O)[C@]1(C)CBr
InChIInChI=1S/C12H20BrNO3/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)/t8-,11+,12-/m1/s1
InChIKeyAJNCBTVQNLELOB-JFUSQASVSA-N
MW306.20 g/mol
LogP1.98
Rot. Bonds3

About (1R,2R,3S)-2-(bromomethyl)-3-(dimethylcarbamoyl)-1,2-dimethylcyclopentane-1-carboxylic acid

(1R,2R,3S)-2-(bromomethyl)-3-(dimethylcarbamoyl)-1,2-dimethylcyclopentane-1-carboxylic acid (PubChem CID 7060653) has the molecular formula C12H20BrNO3 and a molecular weight of 306.20 g/mol. Its IUPAC name is (1R,2R,3S)-2-(bromomethyl)-3-(dimethylcarbamoyl)-1,2-dimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S)-2-(bromomethyl)-3-(dimethylcarbamoyl)-1,2-dimethylcyclopentane-1-carboxylic acid
PubChem CID7060653
Molecular FormulaC12H20BrNO3
Molecular Weight306.20 g/mol
Exact Mass305.06
IUPAC Name(1R,2R,3S)-2-(bromomethyl)-3-(dimethylcarbamoyl)-1,2-dimethylcyclopentane-1-carboxylic acid
SMILESCN(C)C(=O)[C@H]1CC[C@@](C)(C(=O)O)[C@]1(C)CBr
InChIInChI=1S/C12H20BrNO3/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)/t8-,11+,12-/m1/s1
InChIKeyAJNCBTVQNLELOB-JFUSQASVSA-N
XLogP1.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S)-2-(bromomethyl)-3-(dimethylcarbamoyl)-1,2-dimethylcyclopentane-1-carboxylic acid?
The IUPAC name of (1R,2R,3S)-2-(bromomethyl)-3-(dimethylcarbamoyl)-1,2-dimethylcyclopentane-1-carboxylic acid (CID 7060653) is (1R,2R,3S)-2-(bromomethyl)-3-(dimethylcarbamoyl)-1,2-dimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,3S)-2-(bromomethyl)-3-(dimethylcarbamoyl)-1,2-dimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,2R,3S)-2-(bromomethyl)-3-(dimethylcarbamoyl)-1,2-dimethylcyclopentane-1-carboxylic acid is CN(C)C(=O)[C@H]1CC[C@@](C)(C(=O)O)[C@]1(C)CBr.
What is the InChIKey of (1R,2R,3S)-2-(bromomethyl)-3-(dimethylcarbamoyl)-1,2-dimethylcyclopentane-1-carboxylic acid?
The InChIKey is AJNCBTVQNLELOB-JFUSQASVSA-N. The full InChI is InChI=1S/C12H20BrNO3/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)/t8-,11+,12-/m1/s1.
What are the key properties of (1R,2R,3S)-2-(bromomethyl)-3-(dimethylcarbamoyl)-1,2-dimethylcyclopentane-1-carboxylic acid?
(1R,2R,3S)-2-(bromomethyl)-3-(dimethylcarbamoyl)-1,2-dimethylcyclopentane-1-carboxylic acid has a molecular weight of 306.20 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S)-2-(bromomethyl)-3-(dimethylcarbamoyl)-1,2-dimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 7060653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).