tert-butyl 1-(cyclopropylmethyl)-6-fluoropyrrolo[2,3-b]pyridine-2-carboxylate

C16H19FN2O2 — CID 129205770

IUPACtert-butyl 1-(cyclopropylmethyl)-6-fluoropyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2ccc(F)nc2n1CC1CC1
InChIInChI=1S/C16H19FN2O2/c1-16(2,3)21-15(20)12-8-11-6-7-13(17)18-14(11)19(12)9-10-4-5-10/h6-8,10H,4-5,9H2,1-3H3
InChIKeyPZIYZIXZDKWRJK-UHFFFAOYSA-N
MW290.34 g/mol
LogP3.54
Rot. Bonds3

About tert-butyl 1-(cyclopropylmethyl)-6-fluoropyrrolo[2,3-b]pyridine-2-carboxylate

tert-butyl 1-(cyclopropylmethyl)-6-fluoropyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 129205770) has the molecular formula C16H19FN2O2 and a molecular weight of 290.34 g/mol. Its IUPAC name is tert-butyl 1-(cyclopropylmethyl)-6-fluoropyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(cyclopropylmethyl)-6-fluoropyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID129205770
Molecular FormulaC16H19FN2O2
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Nametert-butyl 1-(cyclopropylmethyl)-6-fluoropyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2ccc(F)nc2n1CC1CC1
InChIInChI=1S/C16H19FN2O2/c1-16(2,3)21-15(20)12-8-11-6-7-13(17)18-14(11)19(12)9-10-4-5-10/h6-8,10H,4-5,9H2,1-3H3
InChIKeyPZIYZIXZDKWRJK-UHFFFAOYSA-N
XLogP3.54
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(cyclopropylmethyl)-6-fluoropyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 1-(cyclopropylmethyl)-6-fluoropyrrolo[2,3-b]pyridine-2-carboxylate (CID 129205770) is tert-butyl 1-(cyclopropylmethyl)-6-fluoropyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 1-(cyclopropylmethyl)-6-fluoropyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 1-(cyclopropylmethyl)-6-fluoropyrrolo[2,3-b]pyridine-2-carboxylate is CC(C)(C)OC(=O)c1cc2ccc(F)nc2n1CC1CC1.
What is the InChIKey of tert-butyl 1-(cyclopropylmethyl)-6-fluoropyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is PZIYZIXZDKWRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O2/c1-16(2,3)21-15(20)12-8-11-6-7-13(17)18-14(11)19(12)9-10-4-5-10/h6-8,10H,4-5,9H2,1-3H3.
What are the key properties of tert-butyl 1-(cyclopropylmethyl)-6-fluoropyrrolo[2,3-b]pyridine-2-carboxylate?
tert-butyl 1-(cyclopropylmethyl)-6-fluoropyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 290.34 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(cyclopropylmethyl)-6-fluoropyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 129205770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).