tert-butyl 4-[2-(5-bromo-3-pyridinyl)acetyl]piperazine-1-carboxylate

C16H22BrN3O3 — CID 169488557

IUPACtert-butyl 4-[2-(5-bromo-3-pyridinyl)acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Cc2cncc(Br)c2)CC1
InChIInChI=1S/C16H22BrN3O3/c1-16(2,3)23-15(22)20-6-4-19(5-7-20)14(21)9-12-8-13(17)11-18-10-12/h8,10-11H,4-7,9H2,1-3H3
InChIKeyMRLUMSKECYNVKD-UHFFFAOYSA-N
MW384.27 g/mol
LogP2.47
Rot. Bonds2

About tert-butyl 4-[2-(5-bromo-3-pyridinyl)acetyl]piperazine-1-carboxylate

tert-butyl 4-[2-(5-bromo-3-pyridinyl)acetyl]piperazine-1-carboxylate (PubChem CID 169488557) has the molecular formula C16H22BrN3O3 and a molecular weight of 384.27 g/mol. Its IUPAC name is tert-butyl 4-[2-(5-bromo-3-pyridinyl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(5-bromo-3-pyridinyl)acetyl]piperazine-1-carboxylate
PubChem CID169488557
Molecular FormulaC16H22BrN3O3
Molecular Weight384.27 g/mol
Exact Mass383.08
IUPAC Nametert-butyl 4-[2-(5-bromo-3-pyridinyl)acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Cc2cncc(Br)c2)CC1
InChIInChI=1S/C16H22BrN3O3/c1-16(2,3)23-15(22)20-6-4-19(5-7-20)14(21)9-12-8-13(17)11-18-10-12/h8,10-11H,4-7,9H2,1-3H3
InChIKeyMRLUMSKECYNVKD-UHFFFAOYSA-N
XLogP2.47
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[2-(4-bromo-3-fluorophenyl)acetyl]piperazine-1-carboxylate
CID 156792768
tert-butyl 9-[2-(4-bromophenyl)acetyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 139534423
tert-butyl 4-(2-naphthalen-2-ylacetyl)piperazine-1-carboxylate
CID 140993282
tert-butyl 4-(5-bromo-4-methylpyridine-3-carbonyl)piperazine-1-carboxylate
CID 168678188
2-(5-bromo-3-pyridinyl)-1-(3,3-difluoropiperidin-1-yl)ethanone
CID 169488552
tert-butyl 4-[(5-bromo-2-fluoro-3-pyridinyl)methyl]piperazine-1-carboxylate
CID 146171641
tert-butyl 4-(2-bromoacetyl)piperazine-1-carboxylate
CID 15829155
5-bromopyridin-3-amine;tert-butyl 4-[3-(5-bromo-3-pyridinyl)-2-oxopropyl]piperidine-1-carboxylate;1-iodopropane;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;vanadium
CID 159463934
tert-butyl 4-(5-bromo-2-methylpyridine-3-carbonyl)piperazine-1-carboxylate
CID 168678088
tert-butyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 46739269
tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 22265925
tert-butyl 3-[(5-bromo-3-pyridinyl)amino]piperidine-1-carboxylate
CID 67958593

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(5-bromo-3-pyridinyl)acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(5-bromo-3-pyridinyl)acetyl]piperazine-1-carboxylate (CID 169488557) is tert-butyl 4-[2-(5-bromo-3-pyridinyl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(5-bromo-3-pyridinyl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(5-bromo-3-pyridinyl)acetyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)Cc2cncc(Br)c2)CC1.
What is the InChIKey of tert-butyl 4-[2-(5-bromo-3-pyridinyl)acetyl]piperazine-1-carboxylate?
The InChIKey is MRLUMSKECYNVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O3/c1-16(2,3)23-15(22)20-6-4-19(5-7-20)14(21)9-12-8-13(17)11-18-10-12/h8,10-11H,4-7,9H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(5-bromo-3-pyridinyl)acetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(5-bromo-3-pyridinyl)acetyl]piperazine-1-carboxylate has a molecular weight of 384.27 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(5-bromo-3-pyridinyl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 169488557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).