tert-butyl 2-[3-(5-bromo-3-pyridinyl)phenyl]pyrrolidine-1-carboxylate

C20H23BrN2O2 — CID 68737207

IUPACtert-butyl 2-[3-(5-bromo-3-pyridinyl)phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1cccc(-c2cncc(Br)c2)c1
InChIInChI=1S/C20H23BrN2O2/c1-20(2,3)25-19(24)23-9-5-8-18(23)15-7-4-6-14(10-15)16-11-17(21)13-22-12-16/h4,6-7,10-13,18H,5,8-9H2,1-3H3
InChIKeyWNQHHTKFCLZNST-UHFFFAOYSA-N
MW403.32 g/mol
LogP5.58
Rot. Bonds2

About tert-butyl 2-[3-(5-bromo-3-pyridinyl)phenyl]pyrrolidine-1-carboxylate

tert-butyl 2-[3-(5-bromo-3-pyridinyl)phenyl]pyrrolidine-1-carboxylate (PubChem CID 68737207) has the molecular formula C20H23BrN2O2 and a molecular weight of 403.32 g/mol. Its IUPAC name is tert-butyl 2-[3-(5-bromo-3-pyridinyl)phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-(5-bromo-3-pyridinyl)phenyl]pyrrolidine-1-carboxylate
PubChem CID68737207
Molecular FormulaC20H23BrN2O2
Molecular Weight403.32 g/mol
Exact Mass402.09
IUPAC Nametert-butyl 2-[3-(5-bromo-3-pyridinyl)phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1cccc(-c2cncc(Br)c2)c1
InChIInChI=1S/C20H23BrN2O2/c1-20(2,3)25-19(24)23-9-5-8-18(23)15-7-4-6-14(10-15)16-11-17(21)13-22-12-16/h4,6-7,10-13,18H,5,8-9H2,1-3H3
InChIKeyWNQHHTKFCLZNST-UHFFFAOYSA-N
XLogP5.58
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.32
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(5-bromo-3-pyridinyl)phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-(5-bromo-3-pyridinyl)phenyl]pyrrolidine-1-carboxylate (CID 68737207) is tert-butyl 2-[3-(5-bromo-3-pyridinyl)phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-(5-bromo-3-pyridinyl)phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-(5-bromo-3-pyridinyl)phenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1cccc(-c2cncc(Br)c2)c1.
What is the InChIKey of tert-butyl 2-[3-(5-bromo-3-pyridinyl)phenyl]pyrrolidine-1-carboxylate?
The InChIKey is WNQHHTKFCLZNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O2/c1-20(2,3)25-19(24)23-9-5-8-18(23)15-7-4-6-14(10-15)16-11-17(21)13-22-12-16/h4,6-7,10-13,18H,5,8-9H2,1-3H3.
What are the key properties of tert-butyl 2-[3-(5-bromo-3-pyridinyl)phenyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[3-(5-bromo-3-pyridinyl)phenyl]pyrrolidine-1-carboxylate has a molecular weight of 403.32 g/mol, XLogP of 5.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(5-bromo-3-pyridinyl)phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 68737207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).