trans-methyl (1R,2R)-2-(2-chloroacetyl)cyclohexane-1-carboxylate

C10H15ClO3 — CID 45081202

IUPACtrans-methyl (1R,2R)-2-(2-chloroacetyl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCCC[C@H]1C(=O)CCl
InChIInChI=1S/C10H15ClO3/c1-14-10(13)8-5-3-2-4-7(8)9(12)6-11/h7-8H,2-6H2,1H3/t7-,8-/m1/s1
InChIKeyFFDVICGBVSJEGY-HTQZYQBOSA-N
MW218.68 g/mol
LogP1.77
Rot. Bonds3

About trans-methyl (1R,2R)-2-(2-chloroacetyl)cyclohexane-1-carboxylate

trans-methyl (1R,2R)-2-(2-chloroacetyl)cyclohexane-1-carboxylate (PubChem CID 45081202) has the molecular formula C10H15ClO3 and a molecular weight of 218.68 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-(2-chloroacetyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-2-(2-chloroacetyl)cyclohexane-1-carboxylate
PubChem CID45081202
Molecular FormulaC10H15ClO3
Molecular Weight218.68 g/mol
Exact Mass218.07
IUPAC Nametrans-methyl (1R,2R)-2-(2-chloroacetyl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCCC[C@H]1C(=O)CCl
InChIInChI=1S/C10H15ClO3/c1-14-10(13)8-5-3-2-4-7(8)9(12)6-11/h7-8H,2-6H2,1H3/t7-,8-/m1/s1
InChIKeyFFDVICGBVSJEGY-HTQZYQBOSA-N
XLogP1.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.68
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze trans-methyl (1R,2R)-2-(2-chloroacetyl)cyclohexane-1-carboxylate 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 trans-methyl (1R,2R)-2-(2-chloroacetyl)cyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-2-(2-chloroacetyl)cyclohexane-1-carboxylate (CID 45081202) is trans-methyl (1R,2R)-2-(2-chloroacetyl)cyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-2-(2-chloroacetyl)cyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-2-(2-chloroacetyl)cyclohexane-1-carboxylate is COC(=O)[C@@H]1CCCC[C@H]1C(=O)CCl.
What is the InChIKey of trans-methyl (1R,2R)-2-(2-chloroacetyl)cyclohexane-1-carboxylate?
The InChIKey is FFDVICGBVSJEGY-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H15ClO3/c1-14-10(13)8-5-3-2-4-7(8)9(12)6-11/h7-8H,2-6H2,1H3/t7-,8-/m1/s1.
What are the key properties of trans-methyl (1R,2R)-2-(2-chloroacetyl)cyclohexane-1-carboxylate?
trans-methyl (1R,2R)-2-(2-chloroacetyl)cyclohexane-1-carboxylate has a molecular weight of 218.68 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R)-2-(2-chloroacetyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 45081202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).