(2R)-4-(2-chloroacetyl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid

C9H12ClNO3 — CID 87794735

IUPAC(2R)-4-(2-chloroacetyl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESC[C@@H]1CC(C(=O)CCl)=CCN1C(=O)O
InChIInChI=1S/C9H12ClNO3/c1-6-4-7(8(12)5-10)2-3-11(6)9(13)14/h2,6H,3-5H2,1H3,(H,13,14)/t6-/m1/s1
InChIKeyFINYQQGRYKVFNC-ZCFIWIBFSA-N
MW217.65 g/mol
LogP1.49
Rot. Bonds2

About (2R)-4-(2-chloroacetyl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid

(2R)-4-(2-chloroacetyl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 87794735) has the molecular formula C9H12ClNO3 and a molecular weight of 217.65 g/mol. Its IUPAC name is (2R)-4-(2-chloroacetyl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-(2-chloroacetyl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID87794735
Molecular FormulaC9H12ClNO3
Molecular Weight217.65 g/mol
Exact Mass217.05
IUPAC Name(2R)-4-(2-chloroacetyl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESC[C@@H]1CC(C(=O)CCl)=CCN1C(=O)O
InChIInChI=1S/C9H12ClNO3/c1-6-4-7(8(12)5-10)2-3-11(6)9(13)14/h2,6H,3-5H2,1H3,(H,13,14)/t6-/m1/s1
InChIKeyFINYQQGRYKVFNC-ZCFIWIBFSA-N
XLogP1.49
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.65
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R)-4-(2-chloroacetyl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2-chloroacetyl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of (2R)-4-(2-chloroacetyl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 87794735) is (2R)-4-(2-chloroacetyl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for (2R)-4-(2-chloroacetyl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for (2R)-4-(2-chloroacetyl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid is C[C@@H]1CC(C(=O)CCl)=CCN1C(=O)O.
What is the InChIKey of (2R)-4-(2-chloroacetyl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is FINYQQGRYKVFNC-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H12ClNO3/c1-6-4-7(8(12)5-10)2-3-11(6)9(13)14/h2,6H,3-5H2,1H3,(H,13,14)/t6-/m1/s1.
What are the key properties of (2R)-4-(2-chloroacetyl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid?
(2R)-4-(2-chloroacetyl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 217.65 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2-chloroacetyl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 87794735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).