(2S,3S)-3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylic acid

C15H16ClN3O2 — CID 135368589

IUPAC(2S,3S)-3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1n1ccc2cnc(Cl)nc21
InChIInChI=1S/C15H16ClN3O2/c16-15-17-7-10-5-6-19(13(10)18-15)12-9-3-1-8(2-4-9)11(12)14(20)21/h5-9,11-12H,1-4H2,(H,20,21)/t8?,9?,11-,12-/m0/s1
InChIKeyMTXVINHTKXHNTO-ZIUMLUTBSA-N
MW305.77 g/mol
LogP3.15
Rot. Bonds2

About (2S,3S)-3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 135368589) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.77 g/mol. Its IUPAC name is (2S,3S)-3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID135368589
Molecular FormulaC15H16ClN3O2
Molecular Weight305.77 g/mol
Exact Mass305.09
IUPAC Name(2S,3S)-3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1n1ccc2cnc(Cl)nc21
InChIInChI=1S/C15H16ClN3O2/c16-15-17-7-10-5-6-19(13(10)18-15)12-9-3-1-8(2-4-9)11(12)14(20)21/h5-9,11-12H,1-4H2,(H,20,21)/t8?,9?,11-,12-/m0/s1
InChIKeyMTXVINHTKXHNTO-ZIUMLUTBSA-N
XLogP3.15
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylic acid (CID 135368589) is (2S,3S)-3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@H]1C2CCC(CC2)[C@@H]1n1ccc2cnc(Cl)nc21.
What is the InChIKey of (2S,3S)-3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is MTXVINHTKXHNTO-ZIUMLUTBSA-N. The full InChI is InChI=1S/C15H16ClN3O2/c16-15-17-7-10-5-6-19(13(10)18-15)12-9-3-1-8(2-4-9)11(12)14(20)21/h5-9,11-12H,1-4H2,(H,20,21)/t8?,9?,11-,12-/m0/s1.
What are the key properties of (2S,3S)-3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 305.77 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 135368589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).