tert-butyl 4-[5-bromo-2-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]piperidine-1-carboxylate

C21H33BrN4O2 — CID 138487964

IUPACtert-butyl 4-[5-bromo-2-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(Br)cnc2NCCN2CCCC2)CC1
InChIInChI=1S/C21H33BrN4O2/c1-21(2,3)28-20(27)26-11-6-16(7-12-26)18-14-17(22)15-24-19(18)23-8-13-25-9-4-5-10-25/h14-16H,4-13H2,1-3H3,(H,23,24)
InChIKeyCVXARTRQKZNLEH-UHFFFAOYSA-N
MW453.43 g/mol
LogP4.47
Rot. Bonds5

About tert-butyl 4-[5-bromo-2-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]piperidine-1-carboxylate

tert-butyl 4-[5-bromo-2-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]piperidine-1-carboxylate (PubChem CID 138487964) has the molecular formula C21H33BrN4O2 and a molecular weight of 453.43 g/mol. Its IUPAC name is tert-butyl 4-[5-bromo-2-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-bromo-2-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]piperidine-1-carboxylate
PubChem CID138487964
Molecular FormulaC21H33BrN4O2
Molecular Weight453.43 g/mol
Exact Mass452.18
IUPAC Nametert-butyl 4-[5-bromo-2-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(Br)cnc2NCCN2CCCC2)CC1
InChIInChI=1S/C21H33BrN4O2/c1-21(2,3)28-20(27)26-11-6-16(7-12-26)18-14-17(22)15-24-19(18)23-8-13-25-9-4-5-10-25/h14-16H,4-13H2,1-3H3,(H,23,24)
InChIKeyCVXARTRQKZNLEH-UHFFFAOYSA-N
XLogP4.47
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.43
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-bromo-2-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-bromo-2-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]piperidine-1-carboxylate (CID 138487964) is tert-butyl 4-[5-bromo-2-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-bromo-2-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-bromo-2-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(Br)cnc2NCCN2CCCC2)CC1.
What is the InChIKey of tert-butyl 4-[5-bromo-2-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]piperidine-1-carboxylate?
The InChIKey is CVXARTRQKZNLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BrN4O2/c1-21(2,3)28-20(27)26-11-6-16(7-12-26)18-14-17(22)15-24-19(18)23-8-13-25-9-4-5-10-25/h14-16H,4-13H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl 4-[5-bromo-2-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]piperidine-1-carboxylate?
tert-butyl 4-[5-bromo-2-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]piperidine-1-carboxylate has a molecular weight of 453.43 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-bromo-2-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 138487964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).