methyl (2S,4R)-4-(2,2,2-trichloroacetyl)oxypyrrolidine-2-carboxylate;hydrochloride

C8H11Cl4NO4 — CID 126969412

IUPACmethyl (2S,4R)-4-(2,2,2-trichloroacetyl)oxypyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1C[C@@H](OC(=O)C(Cl)(Cl)Cl)CN1.Cl
InChIInChI=1S/C8H10Cl3NO4.ClH/c1-15-6(13)5-2-4(3-12-5)16-7(14)8(9,10)11;/h4-5,12H,2-3H2,1H3;1H/t4-,5+;/m1./s1
InChIKeyCAKJXBYPNRBTIU-JBUOLDKXSA-N
MW326.99 g/mol
LogP1.23
Rot. Bonds2

About methyl (2S,4R)-4-(2,2,2-trichloroacetyl)oxypyrrolidine-2-carboxylate;hydrochloride

methyl (2S,4R)-4-(2,2,2-trichloroacetyl)oxypyrrolidine-2-carboxylate;hydrochloride (PubChem CID 126969412) has the molecular formula C8H11Cl4NO4 and a molecular weight of 326.99 g/mol. Its IUPAC name is methyl (2S,4R)-4-(2,2,2-trichloroacetyl)oxypyrrolidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S,4R)-4-(2,2,2-trichloroacetyl)oxypyrrolidine-2-carboxylate;hydrochloride
PubChem CID126969412
Molecular FormulaC8H11Cl4NO4
Molecular Weight326.99 g/mol
Exact Mass324.94
IUPAC Namemethyl (2S,4R)-4-(2,2,2-trichloroacetyl)oxypyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1C[C@@H](OC(=O)C(Cl)(Cl)Cl)CN1.Cl
InChIInChI=1S/C8H10Cl3NO4.ClH/c1-15-6(13)5-2-4(3-12-5)16-7(14)8(9,10)11;/h4-5,12H,2-3H2,1H3;1H/t4-,5+;/m1./s1
InChIKeyCAKJXBYPNRBTIU-JBUOLDKXSA-N
XLogP1.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.99
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-propanoyloxypyrrolidine-2-carboxylate;hydrochloride
CID 53410499
methyl (2S,4S)-4-methoxypyrrolidine-2-carboxylate
CID 14036209
methyl (2S)-aziridine-2-carboxylate
CID 10329257
methyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
CID 12764090
methyl (2S,4R)-4-sulfanylpyrrolidine-2-carboxylate
CID 137346896
methyl (2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate;hydrochloride
CID 171397509
[(3S,5S)-5-methoxycarbonylpyrrolidin-3-yl] pyridine-4-carboxylate
CID 56829435
methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
CID 7021050
azetidin-3-yl 2,2,2-trichloroacetate
CID 53409691
methyl (4R)-3-azabicyclo[4.1.0]heptane-4-carboxylate
CID 178103396
methyl (2S)-4-iodopyrrolidine-2-carboxylate
CID 70651228
methyl (2S,4S)-4-(2-tert-butylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 56831459

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-(2,2,2-trichloroacetyl)oxypyrrolidine-2-carboxylate;hydrochloride?
The IUPAC name of methyl (2S,4R)-4-(2,2,2-trichloroacetyl)oxypyrrolidine-2-carboxylate;hydrochloride (CID 126969412) is methyl (2S,4R)-4-(2,2,2-trichloroacetyl)oxypyrrolidine-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl (2S,4R)-4-(2,2,2-trichloroacetyl)oxypyrrolidine-2-carboxylate;hydrochloride?
The canonical SMILES for methyl (2S,4R)-4-(2,2,2-trichloroacetyl)oxypyrrolidine-2-carboxylate;hydrochloride is COC(=O)[C@@H]1C[C@@H](OC(=O)C(Cl)(Cl)Cl)CN1.Cl.
What is the InChIKey of methyl (2S,4R)-4-(2,2,2-trichloroacetyl)oxypyrrolidine-2-carboxylate;hydrochloride?
The InChIKey is CAKJXBYPNRBTIU-JBUOLDKXSA-N. The full InChI is InChI=1S/C8H10Cl3NO4.ClH/c1-15-6(13)5-2-4(3-12-5)16-7(14)8(9,10)11;/h4-5,12H,2-3H2,1H3;1H/t4-,5+;/m1./s1.
What are the key properties of methyl (2S,4R)-4-(2,2,2-trichloroacetyl)oxypyrrolidine-2-carboxylate;hydrochloride?
methyl (2S,4R)-4-(2,2,2-trichloroacetyl)oxypyrrolidine-2-carboxylate;hydrochloride has a molecular weight of 326.99 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-(2,2,2-trichloroacetyl)oxypyrrolidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 126969412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).