(2S)-2-chloro-2-(dimethylamino)acetic acid

C4H8ClNO2 — CID 118977555

IUPAC(2S)-2-chloro-2-(dimethylamino)acetic acid
SMILESCN(C)C(Cl)C(=O)O
InChIInChI=1S/C4H8ClNO2/c1-6(2)3(5)4(7)8/h3H,1-2H3,(H,7,8)
InChIKeyJJIIMZDVAISEIK-UHFFFAOYSA-N
MW137.57 g/mol
LogP0.20
Rot. Bonds2

About (2S)-2-chloro-2-(dimethylamino)acetic acid

(2S)-2-chloro-2-(dimethylamino)acetic acid (PubChem CID 118977555) has the molecular formula C4H8ClNO2 and a molecular weight of 137.57 g/mol. Its IUPAC name is (2S)-2-chloro-2-(dimethylamino)acetic acid.

Molecular Properties

Compound Name(2S)-2-chloro-2-(dimethylamino)acetic acid
PubChem CID118977555
Molecular FormulaC4H8ClNO2
Molecular Weight137.57 g/mol
Exact Mass137.02
IUPAC Name(2S)-2-chloro-2-(dimethylamino)acetic acid
SMILESCN(C)C(Cl)C(=O)O
InChIInChI=1S/C4H8ClNO2/c1-6(2)3(5)4(7)8/h3H,1-2H3,(H,7,8)
InChIKeyJJIIMZDVAISEIK-UHFFFAOYSA-N
XLogP0.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.57
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-chloro-2-(dimethylamino)acetic acid?
The IUPAC name of (2S)-2-chloro-2-(dimethylamino)acetic acid (CID 118977555) is (2S)-2-chloro-2-(dimethylamino)acetic acid.
What is the SMILES notation for (2S)-2-chloro-2-(dimethylamino)acetic acid?
The canonical SMILES for (2S)-2-chloro-2-(dimethylamino)acetic acid is CN(C)C(Cl)C(=O)O.
What is the InChIKey of (2S)-2-chloro-2-(dimethylamino)acetic acid?
The InChIKey is JJIIMZDVAISEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8ClNO2/c1-6(2)3(5)4(7)8/h3H,1-2H3,(H,7,8).
What are the key properties of (2S)-2-chloro-2-(dimethylamino)acetic acid?
(2S)-2-chloro-2-(dimethylamino)acetic acid has a molecular weight of 137.57 g/mol, XLogP of 0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-2-(dimethylamino)acetic acid is sourced from PubChem (CID 118977555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).