tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl]-2-methylpiperazine-1-carboxylate

C16H23BrN4O3 — CID 171663316

IUPACtert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)Nc2ccc(Br)cn2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H23BrN4O3/c1-11-10-20(7-8-21(11)15(23)24-16(2,3)4)14(22)19-13-6-5-12(17)9-18-13/h5-6,9,11H,7-8,10H2,1-4H3,(H,18,19,22)
InChIKeyXCRYBLDILOJMSH-UHFFFAOYSA-N
MW399.29 g/mol
LogP3.32
Rot. Bonds1

About tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl]-2-methylpiperazine-1-carboxylate

tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl]-2-methylpiperazine-1-carboxylate (PubChem CID 171663316) has the molecular formula C16H23BrN4O3 and a molecular weight of 399.29 g/mol. Its IUPAC name is tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl]-2-methylpiperazine-1-carboxylate
PubChem CID171663316
Molecular FormulaC16H23BrN4O3
Molecular Weight399.29 g/mol
Exact Mass398.10
IUPAC Nametert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)Nc2ccc(Br)cn2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H23BrN4O3/c1-11-10-20(7-8-21(11)15(23)24-16(2,3)4)14(22)19-13-6-5-12(17)9-18-13/h5-6,9,11H,7-8,10H2,1-4H3,(H,18,19,22)
InChIKeyXCRYBLDILOJMSH-UHFFFAOYSA-N
XLogP3.32
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-4-[(5-bromo-2-pyridinyl)carbamoyl]-2-methylpiperazine-1-carboxylate
CID 171663318
tert-butyl (3S)-4-[(5-bromo-2-pyridinyl)carbamoyl]-3-methylpiperazine-1-carboxylate
CID 171663321
tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629441
tert-butyl (2S)-4-[(2-iodophenyl)carbamoyl]-2-methylpiperazine-1-carboxylate
CID 165429761
3-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]benzoic acid
CID 165430418
3-[[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]benzoic acid
CID 165430419
tert-butyl (2S)-4-(4-bromo-2,3-difluorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 168511291
tert-butyl 2-[[(5-bromo-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 67090767
tert-butyl (2S)-4-(2-bromo-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 168509848
N-(5-bromo-2-pyridinyl)-4-ethylpiperazine-1-carboxamide
CID 127586556
tert-butyl (2R)-4-(2-chloropyridine-3-carbonyl)-2-methylpiperazine-1-carboxylate
CID 86331566
tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate
CID 134418918

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl]-2-methylpiperazine-1-carboxylate (CID 171663316) is tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl]-2-methylpiperazine-1-carboxylate is CC1CN(C(=O)Nc2ccc(Br)cn2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is XCRYBLDILOJMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN4O3/c1-11-10-20(7-8-21(11)15(23)24-16(2,3)4)14(22)19-13-6-5-12(17)9-18-13/h5-6,9,11H,7-8,10H2,1-4H3,(H,18,19,22).
What are the key properties of tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl]-2-methylpiperazine-1-carboxylate?
tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 399.29 g/mol, XLogP of 3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 171663316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).