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

C16H24BrN3O2 — CID 87269628

IUPAC(2S)-4-[(6-bromo-2-pyridinyl)methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid
SMILESCC(C)(C)[C@@]1(C)CN(Cc2cccc(Br)n2)CCN1C(=O)O
InChIInChI=1S/C16H24BrN3O2/c1-15(2,3)16(4)11-19(8-9-20(16)14(21)22)10-12-6-5-7-13(17)18-12/h5-7H,8-11H2,1-4H3,(H,21,22)/t16-/m1/s1
InChIKeyJLSAGSQQJLVHJJ-MRXNPFEDSA-N
MW370.29 g/mol
LogP3.44
Rot. Bonds2

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

(2S)-4-[(6-bromo-2-pyridinyl)methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid (PubChem CID 87269628) has the molecular formula C16H24BrN3O2 and a molecular weight of 370.29 g/mol. Its IUPAC name is (2S)-4-[(6-bromo-2-pyridinyl)methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[(6-bromo-2-pyridinyl)methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid
PubChem CID87269628
Molecular FormulaC16H24BrN3O2
Molecular Weight370.29 g/mol
Exact Mass369.11
IUPAC Name(2S)-4-[(6-bromo-2-pyridinyl)methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid
SMILESCC(C)(C)[C@@]1(C)CN(Cc2cccc(Br)n2)CCN1C(=O)O
InChIInChI=1S/C16H24BrN3O2/c1-15(2,3)16(4)11-19(8-9-20(16)14(21)22)10-12-6-5-7-13(17)18-12/h5-7H,8-11H2,1-4H3,(H,21,22)/t16-/m1/s1
InChIKeyJLSAGSQQJLVHJJ-MRXNPFEDSA-N
XLogP3.44
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 53.44
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-tert-butyl-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of (2S)-4-[(6-bromo-2-pyridinyl)methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid (CID 87269628) is (2S)-4-[(6-bromo-2-pyridinyl)methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-[(6-bromo-2-pyridinyl)methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S)-4-[(6-bromo-2-pyridinyl)methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid is CC(C)(C)[C@@]1(C)CN(Cc2cccc(Br)n2)CCN1C(=O)O.
What is the InChIKey of (2S)-4-[(6-bromo-2-pyridinyl)methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid?
The InChIKey is JLSAGSQQJLVHJJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H24BrN3O2/c1-15(2,3)16(4)11-19(8-9-20(16)14(21)22)10-12-6-5-7-13(17)18-12/h5-7H,8-11H2,1-4H3,(H,21,22)/t16-/m1/s1.
What are the key properties of (2S)-4-[(6-bromo-2-pyridinyl)methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid?
(2S)-4-[(6-bromo-2-pyridinyl)methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid has a molecular weight of 370.29 g/mol, XLogP of 3.44, 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-tert-butyl-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 87269628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).