ethyl (2R,3R)-3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylate

C17H20ClN3O2 — CID 175793337

IUPACethyl (2R,3R)-3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)[C@@H]1C2CCC(CC2)[C@H]1n1ccc2cnc(Cl)nc21
InChIInChI=1S/C17H20ClN3O2/c1-2-23-16(22)13-10-3-5-11(6-4-10)14(13)21-8-7-12-9-19-17(18)20-15(12)21/h7-11,13-14H,2-6H2,1H3/t10?,11?,13-,14-/m1/s1
InChIKeyGJXIZKUYTOODFK-GVOSGWPFSA-N
MW333.82 g/mol
LogP3.63
Rot. Bonds3

About ethyl (2R,3R)-3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylate

ethyl (2R,3R)-3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 175793337) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is ethyl (2R,3R)-3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylate
PubChem CID175793337
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Nameethyl (2R,3R)-3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)[C@@H]1C2CCC(CC2)[C@H]1n1ccc2cnc(Cl)nc21
InChIInChI=1S/C17H20ClN3O2/c1-2-23-16(22)13-10-3-5-11(6-4-10)14(13)21-8-7-12-9-19-17(18)20-15(12)21/h7-11,13-14H,2-6H2,1H3/t10?,11?,13-,14-/m1/s1
InChIKeyGJXIZKUYTOODFK-GVOSGWPFSA-N
XLogP3.63
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (2R,3R)-3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylate with MolForge

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Related Compounds

(2S,3S)-3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylic acid
CID 135368589
ethyl (2S,3S)-3-(2-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylate
CID 135368565
ethyl (2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylate
CID 146523240
ethyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
CID 118087478
lithium;(2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylic acid;ethyl (2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylate;hydroxide
CID 159255629
ethyl (2R,3R)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
CID 175895818
ethyl 2-chloro-8-cyclopropyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 54383342
ethyl (3S)-1-(2-chloropyrimidin-4-yl)pyrrolidine-3-carboxylate
CID 129499368
ethyl (2S,3S)-3-[(2-chloro-6-phenylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
CID 137352415
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of ethyl (2R,3R)-3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylate (CID 175793337) is ethyl (2R,3R)-3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for ethyl (2R,3R)-3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylate is CCOC(=O)[C@@H]1C2CCC(CC2)[C@H]1n1ccc2cnc(Cl)nc21.
What is the InChIKey of ethyl (2R,3R)-3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is GJXIZKUYTOODFK-GVOSGWPFSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-2-23-16(22)13-10-3-5-11(6-4-10)14(13)21-8-7-12-9-19-17(18)20-15(12)21/h7-11,13-14H,2-6H2,1H3/t10?,11?,13-,14-/m1/s1.
What are the key properties of ethyl (2R,3R)-3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylate?
ethyl (2R,3R)-3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 333.82 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 175793337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).