tert-butyl 4-(5-bromo-2-methylpyridine-3-carbonyl)piperazine-1-carboxylate

C16H22BrN3O3 — CID 168678088

IUPACtert-butyl 4-(5-bromo-2-methylpyridine-3-carbonyl)piperazine-1-carboxylate
SMILESCc1ncc(Br)cc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H22BrN3O3/c1-11-13(9-12(17)10-18-11)14(21)19-5-7-20(8-6-19)15(22)23-16(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyAPQZSCDOHSXTDT-UHFFFAOYSA-N
MW384.27 g/mol
LogP2.85
Rot. Bonds1

About tert-butyl 4-(5-bromo-2-methylpyridine-3-carbonyl)piperazine-1-carboxylate

tert-butyl 4-(5-bromo-2-methylpyridine-3-carbonyl)piperazine-1-carboxylate (PubChem CID 168678088) has the molecular formula C16H22BrN3O3 and a molecular weight of 384.27 g/mol. Its IUPAC name is tert-butyl 4-(5-bromo-2-methylpyridine-3-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-bromo-2-methylpyridine-3-carbonyl)piperazine-1-carboxylate
PubChem CID168678088
Molecular FormulaC16H22BrN3O3
Molecular Weight384.27 g/mol
Exact Mass383.08
IUPAC Nametert-butyl 4-(5-bromo-2-methylpyridine-3-carbonyl)piperazine-1-carboxylate
SMILESCc1ncc(Br)cc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H22BrN3O3/c1-11-13(9-12(17)10-18-11)14(21)19-5-7-20(8-6-19)15(22)23-16(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyAPQZSCDOHSXTDT-UHFFFAOYSA-N
XLogP2.85
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(5-bromo-4-methylpyridine-3-carbonyl)piperazine-1-carboxylate
CID 168678188
tert-butyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 46739269
(5-bromo-2-methyl-3-pyridinyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 168678080
tert-butyl 4-(2-bromo-4-methylbenzoyl)piperazine-1-carboxylate
CID 168509836
tert-butyl 4-[(5-bromo-2-fluoro-3-pyridinyl)methyl]piperazine-1-carboxylate
CID 146171641
5-bromo-2-chloropyrimidine;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate
CID 157454691
tert-butyl 4-[(2,5-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate
CID 140551070
tert-butyl 4-(5-bromo-3-cyano-2-pyridinyl)piperazine-1-carboxylate
CID 66524905
tert-butyl 4-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
CID 66820256
tert-butyl 4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-1-carboxylate
CID 31517536
tert-butyl 4-(4-bromo-2,6-dimethoxybenzoyl)piperazine-1-carboxylate
CID 164719703
tert-butyl 4-(4-amino-5-methylpyridine-2-carbonyl)piperazine-1-carboxylate
CID 170992060

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-bromo-2-methylpyridine-3-carbonyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-bromo-2-methylpyridine-3-carbonyl)piperazine-1-carboxylate (CID 168678088) is tert-butyl 4-(5-bromo-2-methylpyridine-3-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-bromo-2-methylpyridine-3-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-bromo-2-methylpyridine-3-carbonyl)piperazine-1-carboxylate is Cc1ncc(Br)cc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(5-bromo-2-methylpyridine-3-carbonyl)piperazine-1-carboxylate?
The InChIKey is APQZSCDOHSXTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O3/c1-11-13(9-12(17)10-18-11)14(21)19-5-7-20(8-6-19)15(22)23-16(2,3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-(5-bromo-2-methylpyridine-3-carbonyl)piperazine-1-carboxylate?
tert-butyl 4-(5-bromo-2-methylpyridine-3-carbonyl)piperazine-1-carboxylate has a molecular weight of 384.27 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-bromo-2-methylpyridine-3-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 168678088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).