tert-butyl 3-(1H-pyrrolo[3,2-b]pyridin-3-yl)pyrrolidine-1-carboxylate

C16H21N3O2 — CID 57421420

IUPACtert-butyl 3-(1H-pyrrolo[3,2-b]pyridin-3-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2c[nH]c3cccnc23)C1
InChIInChI=1S/C16H21N3O2/c1-16(2,3)21-15(20)19-8-6-11(10-19)12-9-18-13-5-4-7-17-14(12)13/h4-5,7,9,11,18H,6,8,10H2,1-3H3
InChIKeyFPHMYDDQXHOTQN-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.29
Rot. Bonds1

About tert-butyl 3-(1H-pyrrolo[3,2-b]pyridin-3-yl)pyrrolidine-1-carboxylate

tert-butyl 3-(1H-pyrrolo[3,2-b]pyridin-3-yl)pyrrolidine-1-carboxylate (PubChem CID 57421420) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is tert-butyl 3-(1H-pyrrolo[3,2-b]pyridin-3-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1H-pyrrolo[3,2-b]pyridin-3-yl)pyrrolidine-1-carboxylate
PubChem CID57421420
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Nametert-butyl 3-(1H-pyrrolo[3,2-b]pyridin-3-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2c[nH]c3cccnc23)C1
InChIInChI=1S/C16H21N3O2/c1-16(2,3)21-15(20)19-8-6-11(10-19)12-9-18-13-5-4-7-17-14(12)13/h4-5,7,9,11,18H,6,8,10H2,1-3H3
InChIKeyFPHMYDDQXHOTQN-UHFFFAOYSA-N
XLogP3.29
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1H-pyrrolo[3,2-b]pyridin-3-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1H-pyrrolo[3,2-b]pyridin-3-yl)pyrrolidine-1-carboxylate (CID 57421420) is tert-butyl 3-(1H-pyrrolo[3,2-b]pyridin-3-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1H-pyrrolo[3,2-b]pyridin-3-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1H-pyrrolo[3,2-b]pyridin-3-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2c[nH]c3cccnc23)C1.
What is the InChIKey of tert-butyl 3-(1H-pyrrolo[3,2-b]pyridin-3-yl)pyrrolidine-1-carboxylate?
The InChIKey is FPHMYDDQXHOTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-16(2,3)21-15(20)19-8-6-11(10-19)12-9-18-13-5-4-7-17-14(12)13/h4-5,7,9,11,18H,6,8,10H2,1-3H3.
What are the key properties of tert-butyl 3-(1H-pyrrolo[3,2-b]pyridin-3-yl)pyrrolidine-1-carboxylate?
tert-butyl 3-(1H-pyrrolo[3,2-b]pyridin-3-yl)pyrrolidine-1-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1H-pyrrolo[3,2-b]pyridin-3-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 57421420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).