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'}

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Related Compounds

2-(2-chloroacetyl)cyclohexane-1-carboxylic acid
CID 118009031
methyl 2-(2-methoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 86175836
trans-methyl (1R,2R)-2-acetylcyclopentane-1-carboxylate
CID 131114083
2-chloro-1-[(1R,2R)-2-(2-chloroacetyl)cyclobutyl]ethanone
CID 118495999
methyl 2-carbonochloridoylcyclobutane-1-carboxylate
CID 12809237
trans-dimethyl (1S,3S)-2-hydroxycyclohexane-1,3-dicarboxylate
CID 6932414
trans-methyl (1S,2S)-2-aminocyclohexane-1-carboxylate;hydrochloride
CID 91754378
2-O-(2-ethoxyethyl) 1-O-methyl cyclohexane-1,2-dicarboxylate
CID 147126734
methyl 2-(aminomethyl)cyclohexane-1-carboxylate;hydrobromide
CID 173135455
methyl 2-methylcyclopentane-1-carboxylate
CID 13435361
methyl 2-[(dimethylamino)methyl]cyclohexane-1-carboxylate
CID 145395402
trans-methyl (1S,2R)-2-formylcyclohexane-1-carboxylate
CID 11126697

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).