2-methylpropyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate

C15H22BrN3O2 — CID 133360706

IUPAC2-methylpropyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate
SMILESCc1cc(Br)cnc1N1CCN(C(=O)OCC(C)C)CC1
InChIInChI=1S/C15H22BrN3O2/c1-11(2)10-21-15(20)19-6-4-18(5-7-19)14-12(3)8-13(16)9-17-14/h8-9,11H,4-7,10H2,1-3H3
InChIKeyNBNLFCDHCZPCDN-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.07
Rot. Bonds3

About 2-methylpropyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate

2-methylpropyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate (PubChem CID 133360706) has the molecular formula C15H22BrN3O2 and a molecular weight of 356.26 g/mol. Its IUPAC name is 2-methylpropyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate
PubChem CID133360706
Molecular FormulaC15H22BrN3O2
Molecular Weight356.26 g/mol
Exact Mass355.09
IUPAC Name2-methylpropyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate
SMILESCc1cc(Br)cnc1N1CCN(C(=O)OCC(C)C)CC1
InChIInChI=1S/C15H22BrN3O2/c1-11(2)10-21-15(20)19-6-4-18(5-7-19)14-12(3)8-13(16)9-17-14/h8-9,11H,4-7,10H2,1-3H3
InChIKeyNBNLFCDHCZPCDN-UHFFFAOYSA-N
XLogP3.07
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate (CID 133360706) is 2-methylpropyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate is Cc1cc(Br)cnc1N1CCN(C(=O)OCC(C)C)CC1.
What is the InChIKey of 2-methylpropyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate?
The InChIKey is NBNLFCDHCZPCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O2/c1-11(2)10-21-15(20)19-6-4-18(5-7-19)14-12(3)8-13(16)9-17-14/h8-9,11H,4-7,10H2,1-3H3.
What are the key properties of 2-methylpropyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate?
2-methylpropyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate has a molecular weight of 356.26 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 133360706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).