tert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate

C16H24BrN3O3 — CID 118555132

IUPACtert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate
SMILESCOc1cc(N2CCN(C(=O)OC(C)(C)C)CC2C)ncc1Br
InChIInChI=1S/C16H24BrN3O3/c1-11-10-19(15(21)23-16(2,3)4)6-7-20(11)14-8-13(22-5)12(17)9-18-14/h8-9,11H,6-7,10H2,1-5H3
InChIKeyRSWNZSUTNZTHOI-UHFFFAOYSA-N
MW386.29 g/mol
LogP3.30
Rot. Bonds2

About tert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate

tert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate (PubChem CID 118555132) has the molecular formula C16H24BrN3O3 and a molecular weight of 386.29 g/mol. Its IUPAC name is tert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate
PubChem CID118555132
Molecular FormulaC16H24BrN3O3
Molecular Weight386.29 g/mol
Exact Mass385.10
IUPAC Nametert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate
SMILESCOc1cc(N2CCN(C(=O)OC(C)(C)C)CC2C)ncc1Br
InChIInChI=1S/C16H24BrN3O3/c1-11-10-19(15(21)23-16(2,3)4)6-7-20(11)14-8-13(22-5)12(17)9-18-14/h8-9,11H,6-7,10H2,1-5H3
InChIKeyRSWNZSUTNZTHOI-UHFFFAOYSA-N
XLogP3.30
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(6-bromo-5-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 118555311
tert-butyl 4-(5-amino-4-carbamoyl-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 175925127
tert-butyl (3R)-3-methyl-4-(6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate
CID 126849469
tert-butyl (3R)-4-(6-cyclopropylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 126849486
tert-butyl (3R)-4-(6-ethynylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 126849836
tert-butyl (3S)-4-(6-bromo-3-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 118555234
tert-butyl (3S)-4-(6-cyclobutylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 126849511
tert-butyl (3R)-4-(6-bromo-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 86329594
tert-butyl 4-(6-bromo-3-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 154726838
tert-butyl (3S)-4-(4-ethoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 118555274
tert-butyl (3R)-3-methyl-4-[6-(oxan-4-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 126850150
tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 95247753

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate (CID 118555132) is tert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate is COc1cc(N2CCN(C(=O)OC(C)(C)C)CC2C)ncc1Br.
What is the InChIKey of tert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate?
The InChIKey is RSWNZSUTNZTHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O3/c1-11-10-19(15(21)23-16(2,3)4)6-7-20(11)14-8-13(22-5)12(17)9-18-14/h8-9,11H,6-7,10H2,1-5H3.
What are the key properties of tert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate?
tert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate has a molecular weight of 386.29 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 118555132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).