(2S)-1-[(2-bromo-4-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid

C16H22BrN3O4 — CID 97173979

IUPAC(2S)-1-[(2-bromo-4-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccnc(Br)c2)[C@H](C(=O)O)C1
InChIInChI=1S/C16H22BrN3O4/c1-16(2,3)24-15(23)20-7-6-19(12(10-20)14(21)22)9-11-4-5-18-13(17)8-11/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,21,22)/t12-/m0/s1
InChIKeyWHDZMCZRKJFWDW-LBPRGKRZSA-N
MW400.27 g/mol
LogP2.35
Rot. Bonds3

About (2S)-1-[(2-bromo-4-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid

(2S)-1-[(2-bromo-4-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid (PubChem CID 97173979) has the molecular formula C16H22BrN3O4 and a molecular weight of 400.27 g/mol. Its IUPAC name is (2S)-1-[(2-bromo-4-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2-bromo-4-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
PubChem CID97173979
Molecular FormulaC16H22BrN3O4
Molecular Weight400.27 g/mol
Exact Mass399.08
IUPAC Name(2S)-1-[(2-bromo-4-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccnc(Br)c2)[C@H](C(=O)O)C1
InChIInChI=1S/C16H22BrN3O4/c1-16(2,3)24-15(23)20-7-6-19(12(10-20)14(21)22)9-11-4-5-18-13(17)8-11/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,21,22)/t12-/m0/s1
InChIKeyWHDZMCZRKJFWDW-LBPRGKRZSA-N
XLogP2.35
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2-bromo-4-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid with MolForge

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Related Compounds

tert-butyl (3S)-3-[(2-bromo-4-pyridinyl)methyl-methylamino]pyrrolidine-1-carboxylate
CID 71647363
(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid
CID 97173976
(2R)-1-[(3-methoxypyrazin-2-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97168277
(2S)-1-[(3-chloropyrazin-2-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97173989
(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyrazin-2-ylmethyl)piperazine-2-carboxylic acid
CID 97173988
tert-butyl (3S)-3-[(2-bromo-4-pyridinyl)methylamino]pyrrolidine-1-carboxylate
CID 71629276
tert-butyl 3-[(2-bromo-4-pyridinyl)methylamino]piperidine-1-carboxylate
CID 71630849
tert-butyl (3R)-3-[(2-bromo-4-pyridinyl)methylamino]piperidine-1-carboxylate
CID 71630666
tert-butyl 3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71635020
tert-butyl (3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 97177200
tert-butyl (3S)-4-[(4-bromo-3,5-dimethylphenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 170919256
(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-methyl-2-pyridinyl)piperazine-2-carboxylic acid
CID 97176220

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-bromo-4-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2-bromo-4-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid (CID 97173979) is (2S)-1-[(2-bromo-4-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2-bromo-4-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2-bromo-4-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCN(Cc2ccnc(Br)c2)[C@H](C(=O)O)C1.
What is the InChIKey of (2S)-1-[(2-bromo-4-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The InChIKey is WHDZMCZRKJFWDW-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22BrN3O4/c1-16(2,3)24-15(23)20-7-6-19(12(10-20)14(21)22)9-11-4-5-18-13(17)8-11/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,21,22)/t12-/m0/s1.
What are the key properties of (2S)-1-[(2-bromo-4-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
(2S)-1-[(2-bromo-4-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid has a molecular weight of 400.27 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-bromo-4-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 97173979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).