(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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Related Compounds

(2S)-4-[(6-bromo-2-pyridinyl)methyl]-2-methylpiperazine-1-carboxylic acid
CID 87614140
(2S)-4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid
CID 67241522
1-[(6-bromo-2-pyridinyl)methyl]azetidin-3-ol
CID 130604174
2-[4-[(6-bromo-2-pyridinyl)methyl]-7-(carboxymethyl)-10-[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 138673585
(2S)-2-tert-butyl-4-[[4-[(6-chloropyridine-3-carbonyl)-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
CID 87432388
4-[(6-bromo-2-pyridinyl)methyl]-1,4-thiazinane 1,1-dioxide
CID 58335258
(2S)-2-tert-butyl-4-[[4-[[4-(3-fluorophenyl)piperidine-1-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
CID 66670804
(2S)-2-tert-butyl-4-[[4-[[3-(3-fluorophenoxy)benzoyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
CID 68696152
3-methyl-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
CID 79261129
(2S)-2-tert-butyl-4-[[4-[(6-chloro-3-pyridinyl)sulfonylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylic acid
CID 87322055
6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridine-2-carboxylic acid
CID 106904146
[1-(6-bromo-2-pyridinyl)-3,3-dimethylbutan-2-yl]carbamic acid
CID 87536504

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).