2,2,2-trichloroethyl (1R,2S,3R,4S)-3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate

C14H19Cl3N2O4 — CID 170245301

IUPAC2,2,2-trichloroethyl (1R,2S,3R,4S)-3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(OCC(Cl)(Cl)Cl)[C@H]1[C@@H](C(=O)N2CCNCC2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C14H19Cl3N2O4/c15-14(16,17)7-22-13(21)11-9-2-1-8(23-9)10(11)12(20)19-5-3-18-4-6-19/h8-11,18H,1-7H2/t8-,9+,10-,11+/m0/s1
InChIKeyBJFLZRZTTOYRGB-ZRUFSTJUSA-N
MW385.68 g/mol
LogP1.13
Rot. Bonds3

About 2,2,2-trichloroethyl (1R,2S,3R,4S)-3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate

2,2,2-trichloroethyl (1R,2S,3R,4S)-3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 170245301) has the molecular formula C14H19Cl3N2O4 and a molecular weight of 385.68 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (1R,2S,3R,4S)-3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (1R,2S,3R,4S)-3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID170245301
Molecular FormulaC14H19Cl3N2O4
Molecular Weight385.68 g/mol
Exact Mass384.04
IUPAC Name2,2,2-trichloroethyl (1R,2S,3R,4S)-3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(OCC(Cl)(Cl)Cl)[C@H]1[C@@H](C(=O)N2CCNCC2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C14H19Cl3N2O4/c15-14(16,17)7-22-13(21)11-9-2-1-8(23-9)10(11)12(20)19-5-3-18-4-6-19/h8-11,18H,1-7H2/t8-,9+,10-,11+/m0/s1
InChIKeyBJFLZRZTTOYRGB-ZRUFSTJUSA-N
XLogP1.13
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.68
LogP ≤ 51.13
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

2,2-dimethylpropanoyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;ethoxycarbonyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 158476151
methyl (1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 153374953
chloromethyl ethyl carbonate;ethoxycarbonyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methane;(1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 167703203
(1R,4S)-3-(morpholine-4-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 59351952
2,2,2-trichloroethyl 1-acetyldiazinane-3-carboxylate
CID 123225420
cyclopropyl(1,4-diazepan-1-yl)methanone
CID 16775568
(1R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carbothioic S-acid
CID 88529177
(1S,4R)-3-(piperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 58520546
ethyl piperazine-1-carboxylate;formyl chloride
CID 174617176
(4-ethylcyclohexyl)-piperazin-1-ylmethanone
CID 118883051
(1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 45101432
2,2,2-trichloroethyl 1-(2H-tetrazol-5-yl)pyrrolidine-2-carboxylate
CID 19707093

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (1R,2S,3R,4S)-3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl (1R,2S,3R,4S)-3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate (CID 170245301) is 2,2,2-trichloroethyl (1R,2S,3R,4S)-3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl (1R,2S,3R,4S)-3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl (1R,2S,3R,4S)-3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate is O=C(OCC(Cl)(Cl)Cl)[C@H]1[C@@H](C(=O)N2CCNCC2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of 2,2,2-trichloroethyl (1R,2S,3R,4S)-3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is BJFLZRZTTOYRGB-ZRUFSTJUSA-N. The full InChI is InChI=1S/C14H19Cl3N2O4/c15-14(16,17)7-22-13(21)11-9-2-1-8(23-9)10(11)12(20)19-5-3-18-4-6-19/h8-11,18H,1-7H2/t8-,9+,10-,11+/m0/s1.
What are the key properties of 2,2,2-trichloroethyl (1R,2S,3R,4S)-3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
2,2,2-trichloroethyl (1R,2S,3R,4S)-3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 385.68 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (1R,2S,3R,4S)-3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 170245301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).