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

C7H11Cl4NO2 — CID 56829476

IUPACpyrrolidin-3-ylmethyl 2,2,2-trichloroacetate;hydrochloride
SMILESCl.O=C(OCC1CCNC1)C(Cl)(Cl)Cl
InChIInChI=1S/C7H10Cl3NO2.ClH/c8-7(9,10)6(12)13-4-5-1-2-11-3-5;/h5,11H,1-4H2;1H
InChIKeyYBQBJQWAPBGQQW-UHFFFAOYSA-N
MW282.98 g/mol
LogP1.93
Rot. Bonds2

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

pyrrolidin-3-ylmethyl 2,2,2-trichloroacetate;hydrochloride (PubChem CID 56829476) has the molecular formula C7H11Cl4NO2 and a molecular weight of 282.98 g/mol. Its IUPAC name is pyrrolidin-3-ylmethyl 2,2,2-trichloroacetate;hydrochloride.

Molecular Properties

Compound Namepyrrolidin-3-ylmethyl 2,2,2-trichloroacetate;hydrochloride
PubChem CID56829476
Molecular FormulaC7H11Cl4NO2
Molecular Weight282.98 g/mol
Exact Mass280.95
IUPAC Namepyrrolidin-3-ylmethyl 2,2,2-trichloroacetate;hydrochloride
SMILESCl.O=C(OCC1CCNC1)C(Cl)(Cl)Cl
InChIInChI=1S/C7H10Cl3NO2.ClH/c8-7(9,10)6(12)13-4-5-1-2-11-3-5;/h5,11H,1-4H2;1H
InChIKeyYBQBJQWAPBGQQW-UHFFFAOYSA-N
XLogP1.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.98
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze pyrrolidin-3-ylmethyl 2,2,2-trichloroacetate;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

pyrrolidin-3-ylmethyl 2-chloroacetate;hydrochloride
CID 53409833
cyclopentylmethyl 2,2,2-trichloroacetate
CID 66868515
[(3R)-pyrrolidin-3-yl]methyl cyclopropanecarboxylate
CID 86319695
methyl pyrrolidin-3-ylmethyl carbonate
CID 79337934
2-[(3S)-piperidin-3-yl]ethyl 2,2,2-trichloroacetate
CID 86319491
pyrrolidin-3-ylmethyl butanoate
CID 143112520
pyrrolidin-3-yl 2,2,2-trichloroacetate;hydrochloride
CID 56829478
pyrrolidin-3-ylmethyl pyridine-4-carboxylate;hydrochloride
CID 53409845
piperidin-4-ylmethyl 2,2-dimethylbutanoate
CID 59513098
2-[(3S)-pyrrolidin-3-yl]ethyl 2,2-dimethylpropanoate
CID 174748022
2-pyrrolidin-3-ylacetic acid;hydrochloride
CID 42614151
[(3S)-piperidin-3-yl]methyl acetate
CID 11194466

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-3-ylmethyl 2,2,2-trichloroacetate;hydrochloride?
The IUPAC name of pyrrolidin-3-ylmethyl 2,2,2-trichloroacetate;hydrochloride (CID 56829476) is pyrrolidin-3-ylmethyl 2,2,2-trichloroacetate;hydrochloride.
What is the SMILES notation for pyrrolidin-3-ylmethyl 2,2,2-trichloroacetate;hydrochloride?
The canonical SMILES for pyrrolidin-3-ylmethyl 2,2,2-trichloroacetate;hydrochloride is Cl.O=C(OCC1CCNC1)C(Cl)(Cl)Cl.
What is the InChIKey of pyrrolidin-3-ylmethyl 2,2,2-trichloroacetate;hydrochloride?
The InChIKey is YBQBJQWAPBGQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10Cl3NO2.ClH/c8-7(9,10)6(12)13-4-5-1-2-11-3-5;/h5,11H,1-4H2;1H.
What are the key properties of pyrrolidin-3-ylmethyl 2,2,2-trichloroacetate;hydrochloride?
pyrrolidin-3-ylmethyl 2,2,2-trichloroacetate;hydrochloride has a molecular weight of 282.98 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-3-ylmethyl 2,2,2-trichloroacetate;hydrochloride is sourced from PubChem (CID 56829476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).