ethyl (2S,3S)-3-(2-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylate

C17H19ClFN3O2 — CID 135368565

IUPACethyl (2S,3S)-3-(2-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1n1cc(F)c2cnc(Cl)nc21
InChIInChI=1S/C17H19ClFN3O2/c1-2-24-16(23)13-9-3-5-10(6-4-9)14(13)22-8-12(19)11-7-20-17(18)21-15(11)22/h7-10,13-14H,2-6H2,1H3/t9?,10?,13-,14-/m0/s1
InChIKeyIICZBCNNFSBXDJ-FMPDERDJSA-N
MW351.81 g/mol
LogP3.76
Rot. Bonds3

About ethyl (2S,3S)-3-(2-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylate

ethyl (2S,3S)-3-(2-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 135368565) has the molecular formula C17H19ClFN3O2 and a molecular weight of 351.81 g/mol. Its IUPAC name is ethyl (2S,3S)-3-(2-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-(2-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylate
PubChem CID135368565
Molecular FormulaC17H19ClFN3O2
Molecular Weight351.81 g/mol
Exact Mass351.11
IUPAC Nameethyl (2S,3S)-3-(2-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1n1cc(F)c2cnc(Cl)nc21
InChIInChI=1S/C17H19ClFN3O2/c1-2-24-16(23)13-9-3-5-10(6-4-9)14(13)22-8-12(19)11-7-20-17(18)21-15(11)22/h7-10,13-14H,2-6H2,1H3/t9?,10?,13-,14-/m0/s1
InChIKeyIICZBCNNFSBXDJ-FMPDERDJSA-N
XLogP3.76
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-(2-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-(2-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylate (CID 135368565) is ethyl (2S,3S)-3-(2-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-(2-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-(2-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylate is CCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1n1cc(F)c2cnc(Cl)nc21.
What is the InChIKey of ethyl (2S,3S)-3-(2-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is IICZBCNNFSBXDJ-FMPDERDJSA-N. The full InChI is InChI=1S/C17H19ClFN3O2/c1-2-24-16(23)13-9-3-5-10(6-4-9)14(13)22-8-12(19)11-7-20-17(18)21-15(11)22/h7-10,13-14H,2-6H2,1H3/t9?,10?,13-,14-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-(2-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylate?
ethyl (2S,3S)-3-(2-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 351.81 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-(2-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 135368565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).