2-[(3S)-piperidin-3-yl]ethyl 2,2,2-trichloroacetate

C9H14Cl3NO2 — CID 86319491

IUPAC2-[(3S)-piperidin-3-yl]ethyl 2,2,2-trichloroacetate
SMILESO=C(OCC[C@@H]1CCCNC1)C(Cl)(Cl)Cl
InChIInChI=1S/C9H14Cl3NO2/c10-9(11,12)8(14)15-5-3-7-2-1-4-13-6-7/h7,13H,1-6H2/t7-/m0/s1
InChIKeyBSLBOLSLBJFFKV-ZETCQYMHSA-N
MW274.57 g/mol
LogP2.29
Rot. Bonds3

About 2-[(3S)-piperidin-3-yl]ethyl 2,2,2-trichloroacetate

2-[(3S)-piperidin-3-yl]ethyl 2,2,2-trichloroacetate (PubChem CID 86319491) has the molecular formula C9H14Cl3NO2 and a molecular weight of 274.57 g/mol. Its IUPAC name is 2-[(3S)-piperidin-3-yl]ethyl 2,2,2-trichloroacetate.

Molecular Properties

Compound Name2-[(3S)-piperidin-3-yl]ethyl 2,2,2-trichloroacetate
PubChem CID86319491
Molecular FormulaC9H14Cl3NO2
Molecular Weight274.57 g/mol
Exact Mass273.01
IUPAC Name2-[(3S)-piperidin-3-yl]ethyl 2,2,2-trichloroacetate
SMILESO=C(OCC[C@@H]1CCCNC1)C(Cl)(Cl)Cl
InChIInChI=1S/C9H14Cl3NO2/c10-9(11,12)8(14)15-5-3-7-2-1-4-13-6-7/h7,13H,1-6H2/t7-/m0/s1
InChIKeyBSLBOLSLBJFFKV-ZETCQYMHSA-N
XLogP2.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.57
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S)-piperidin-3-yl]ethyl 2-methylpropanoate
CID 86319632
2-[(3S)-pyrrolidin-3-yl]ethyl 2,2-dimethylpropanoate
CID 174748022
pyrrolidin-3-ylmethyl 2,2,2-trichloroacetate;hydrochloride
CID 56829476
2,2-dimethyl-3-(2-piperidin-3-ylethoxy)propanoic acid
CID 106939866
2-cyclopropylethyl (3R)-piperidine-3-carboxylate
CID 106202694
2-(2-piperidin-3-ylethoxy)ethanol
CID 104680589
2-piperidin-3-ylethyl morpholine-4-carboxylate
CID 79337439
3-[2-(2-chloroprop-2-enoxy)ethyl]piperidine
CID 62356668
cyclopentylmethyl 2,2,2-trichloroacetate
CID 66868515
3-[2-(cyclobutylmethoxy)ethyl]piperidine
CID 56830620
(3-methoxy-3-methylbutyl) 3-piperidin-3-ylpropanoate
CID 106666080
2-pyrrolidin-3-ylethyl N-methylcarbamate
CID 114796629

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-piperidin-3-yl]ethyl 2,2,2-trichloroacetate?
The IUPAC name of 2-[(3S)-piperidin-3-yl]ethyl 2,2,2-trichloroacetate (CID 86319491) is 2-[(3S)-piperidin-3-yl]ethyl 2,2,2-trichloroacetate.
What is the SMILES notation for 2-[(3S)-piperidin-3-yl]ethyl 2,2,2-trichloroacetate?
The canonical SMILES for 2-[(3S)-piperidin-3-yl]ethyl 2,2,2-trichloroacetate is O=C(OCC[C@@H]1CCCNC1)C(Cl)(Cl)Cl.
What is the InChIKey of 2-[(3S)-piperidin-3-yl]ethyl 2,2,2-trichloroacetate?
The InChIKey is BSLBOLSLBJFFKV-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14Cl3NO2/c10-9(11,12)8(14)15-5-3-7-2-1-4-13-6-7/h7,13H,1-6H2/t7-/m0/s1.
What are the key properties of 2-[(3S)-piperidin-3-yl]ethyl 2,2,2-trichloroacetate?
2-[(3S)-piperidin-3-yl]ethyl 2,2,2-trichloroacetate has a molecular weight of 274.57 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-piperidin-3-yl]ethyl 2,2,2-trichloroacetate is sourced from PubChem (CID 86319491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).