pyrrolidin-3-yl 2,2,2-trichloroacetate;hydrochloride

C6H9Cl4NO2 — CID 56829478

IUPACpyrrolidin-3-yl 2,2,2-trichloroacetate;hydrochloride
SMILESCl.O=C(OC1CCNC1)C(Cl)(Cl)Cl
InChIInChI=1S/C6H8Cl3NO2.ClH/c7-6(8,9)5(11)12-4-1-2-10-3-4;/h4,10H,1-3H2;1H
InChIKeyCWHYPGMYDIDRJX-UHFFFAOYSA-N
MW268.96 g/mol
LogP1.68
Rot. Bonds1

About pyrrolidin-3-yl 2,2,2-trichloroacetate;hydrochloride

pyrrolidin-3-yl 2,2,2-trichloroacetate;hydrochloride (PubChem CID 56829478) has the molecular formula C6H9Cl4NO2 and a molecular weight of 268.96 g/mol. Its IUPAC name is pyrrolidin-3-yl 2,2,2-trichloroacetate;hydrochloride.

Molecular Properties

Compound Namepyrrolidin-3-yl 2,2,2-trichloroacetate;hydrochloride
PubChem CID56829478
Molecular FormulaC6H9Cl4NO2
Molecular Weight268.96 g/mol
Exact Mass266.94
IUPAC Namepyrrolidin-3-yl 2,2,2-trichloroacetate;hydrochloride
SMILESCl.O=C(OC1CCNC1)C(Cl)(Cl)Cl
InChIInChI=1S/C6H8Cl3NO2.ClH/c7-6(8,9)5(11)12-4-1-2-10-3-4;/h4,10H,1-3H2;1H
InChIKeyCWHYPGMYDIDRJX-UHFFFAOYSA-N
XLogP1.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.96
LogP ≤ 51.68
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

azetidin-3-yl 2,2,2-trichloroacetate
CID 53409691
[(3R)-pyrrolidin-3-yl] carbamate;hydrochloride
CID 67938211
[(3R)-pyrrolidin-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 10613945
piperidin-4-yl 2,2-dimethylpropanoate;hydrochloride
CID 175355615
[(3S)-pyrrolidin-3-yl] (3S)-pyrrolidine-3-carboxylate
CID 140571611
pyrrolidin-3-yl propanoate
CID 53409832
pyrrolidin-3-yl N,N-dimethylcarbamate
CID 54025595
azepan-3-yl 2,2-dimethylpropanoate
CID 174683431
pyrrolidin-3-ylmethyl 2,2,2-trichloroacetate;hydrochloride
CID 56829476
pyrrolidin-3-yl piperidine-1-carboxylate
CID 79337599
[(3S)-pyrrolidin-3-yl] oxane-4-carboxylate
CID 86319568
methyl (2S,4R)-4-(2,2,2-trichloroacetyl)oxypyrrolidine-2-carboxylate;hydrochloride
CID 126969412

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-3-yl 2,2,2-trichloroacetate;hydrochloride?
The IUPAC name of pyrrolidin-3-yl 2,2,2-trichloroacetate;hydrochloride (CID 56829478) is pyrrolidin-3-yl 2,2,2-trichloroacetate;hydrochloride.
What is the SMILES notation for pyrrolidin-3-yl 2,2,2-trichloroacetate;hydrochloride?
The canonical SMILES for pyrrolidin-3-yl 2,2,2-trichloroacetate;hydrochloride is Cl.O=C(OC1CCNC1)C(Cl)(Cl)Cl.
What is the InChIKey of pyrrolidin-3-yl 2,2,2-trichloroacetate;hydrochloride?
The InChIKey is CWHYPGMYDIDRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Cl3NO2.ClH/c7-6(8,9)5(11)12-4-1-2-10-3-4;/h4,10H,1-3H2;1H.
What are the key properties of pyrrolidin-3-yl 2,2,2-trichloroacetate;hydrochloride?
pyrrolidin-3-yl 2,2,2-trichloroacetate;hydrochloride has a molecular weight of 268.96 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-3-yl 2,2,2-trichloroacetate;hydrochloride is sourced from PubChem (CID 56829478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).