tert-butyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetate

C12H14ClN3O2 — CID 87610013

IUPACtert-butyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1ccc2c(Cl)ncnc21
InChIInChI=1S/C12H14ClN3O2/c1-12(2,3)18-9(17)6-16-5-4-8-10(13)14-7-15-11(8)16/h4-5,7H,6H2,1-3H3
InChIKeyQLTYLMZRXHBOGC-UHFFFAOYSA-N
MW267.72 g/mol
LogP2.43
Rot. Bonds2

About tert-butyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetate

tert-butyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetate (PubChem CID 87610013) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is tert-butyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetate
PubChem CID87610013
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Nametert-butyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1ccc2c(Cl)ncnc21
InChIInChI=1S/C12H14ClN3O2/c1-12(2,3)18-9(17)6-16-5-4-8-10(13)14-7-15-11(8)16/h4-5,7H,6H2,1-3H3
InChIKeyQLTYLMZRXHBOGC-UHFFFAOYSA-N
XLogP2.43
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetate?
The IUPAC name of tert-butyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetate (CID 87610013) is tert-butyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetate.
What is the SMILES notation for tert-butyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetate?
The canonical SMILES for tert-butyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetate is CC(C)(C)OC(=O)Cn1ccc2c(Cl)ncnc21.
What is the InChIKey of tert-butyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetate?
The InChIKey is QLTYLMZRXHBOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c1-12(2,3)18-9(17)6-16-5-4-8-10(13)14-7-15-11(8)16/h4-5,7H,6H2,1-3H3.
What are the key properties of tert-butyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetate?
tert-butyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetate has a molecular weight of 267.72 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetate is sourced from PubChem (CID 87610013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).