(2S)-4-[(6-bromo-2-pyridinyl)methyl]-2-methylpiperazine-1-carboxylic acid

C12H16BrN3O2 — CID 87614140

IUPAC(2S)-4-[(6-bromo-2-pyridinyl)methyl]-2-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(Cc2cccc(Br)n2)CCN1C(=O)O
InChIInChI=1S/C12H16BrN3O2/c1-9-7-15(5-6-16(9)12(17)18)8-10-3-2-4-11(13)14-10/h2-4,9H,5-8H2,1H3,(H,17,18)/t9-/m0/s1
InChIKeyNUBUJVJSLVABBU-VIFPVBQESA-N
MW314.18 g/mol
LogP2.03
Rot. Bonds2

About (2S)-4-[(6-bromo-2-pyridinyl)methyl]-2-methylpiperazine-1-carboxylic acid

(2S)-4-[(6-bromo-2-pyridinyl)methyl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 87614140) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is (2S)-4-[(6-bromo-2-pyridinyl)methyl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[(6-bromo-2-pyridinyl)methyl]-2-methylpiperazine-1-carboxylic acid
PubChem CID87614140
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name(2S)-4-[(6-bromo-2-pyridinyl)methyl]-2-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(Cc2cccc(Br)n2)CCN1C(=O)O
InChIInChI=1S/C12H16BrN3O2/c1-9-7-15(5-6-16(9)12(17)18)8-10-3-2-4-11(13)14-10/h2-4,9H,5-8H2,1H3,(H,17,18)/t9-/m0/s1
InChIKeyNUBUJVJSLVABBU-VIFPVBQESA-N
XLogP2.03
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(6-bromo-2-pyridinyl)methyl]-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of (2S)-4-[(6-bromo-2-pyridinyl)methyl]-2-methylpiperazine-1-carboxylic acid (CID 87614140) is (2S)-4-[(6-bromo-2-pyridinyl)methyl]-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-[(6-bromo-2-pyridinyl)methyl]-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S)-4-[(6-bromo-2-pyridinyl)methyl]-2-methylpiperazine-1-carboxylic acid is C[C@H]1CN(Cc2cccc(Br)n2)CCN1C(=O)O.
What is the InChIKey of (2S)-4-[(6-bromo-2-pyridinyl)methyl]-2-methylpiperazine-1-carboxylic acid?
The InChIKey is NUBUJVJSLVABBU-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16BrN3O2/c1-9-7-15(5-6-16(9)12(17)18)8-10-3-2-4-11(13)14-10/h2-4,9H,5-8H2,1H3,(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-4-[(6-bromo-2-pyridinyl)methyl]-2-methylpiperazine-1-carboxylic acid?
(2S)-4-[(6-bromo-2-pyridinyl)methyl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 314.18 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(6-bromo-2-pyridinyl)methyl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 87614140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).