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

C16H23BrN4O3 — CID 171663318

IUPACtert-butyl (2S)-4-[(5-bromo-2-pyridinyl)carbamoyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(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)/t11-/m0/s1
InChIKeyXCRYBLDILOJMSH-NSHDSACASA-N
MW399.29 g/mol
LogP3.32
Rot. Bonds1

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

tert-butyl (2S)-4-[(5-bromo-2-pyridinyl)carbamoyl]-2-methylpiperazine-1-carboxylate (PubChem CID 171663318) has the molecular formula C16H23BrN4O3 and a molecular weight of 399.29 g/mol. Its IUPAC name is tert-butyl (2S)-4-[(5-bromo-2-pyridinyl)carbamoyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[(5-bromo-2-pyridinyl)carbamoyl]-2-methylpiperazine-1-carboxylate
PubChem CID171663318
Molecular FormulaC16H23BrN4O3
Molecular Weight399.29 g/mol
Exact Mass398.10
IUPAC Nametert-butyl (2S)-4-[(5-bromo-2-pyridinyl)carbamoyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(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)/t11-/m0/s1
InChIKeyXCRYBLDILOJMSH-NSHDSACASA-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[(5-bromo-2-pyridinyl)carbamoyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[(5-bromo-2-pyridinyl)carbamoyl]-2-methylpiperazine-1-carboxylate (CID 171663318) is tert-butyl (2S)-4-[(5-bromo-2-pyridinyl)carbamoyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[(5-bromo-2-pyridinyl)carbamoyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[(5-bromo-2-pyridinyl)carbamoyl]-2-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)Nc2ccc(Br)cn2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-[(5-bromo-2-pyridinyl)carbamoyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is XCRYBLDILOJMSH-NSHDSACASA-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)/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[(5-bromo-2-pyridinyl)carbamoyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-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 (2S)-4-[(5-bromo-2-pyridinyl)carbamoyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 171663318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).