(2S)-4-[(2-amino-3-pyridinyl)methyl]-1-methylpiperazine-2-carboxylic acid

C12H18N4O2 — CID 124751138

IUPAC(2S)-4-[(2-amino-3-pyridinyl)methyl]-1-methylpiperazine-2-carboxylic acid
SMILESCN1CCN(Cc2cccnc2N)C[C@H]1C(=O)O
InChIInChI=1S/C12H18N4O2/c1-15-5-6-16(8-10(15)12(17)18)7-9-3-2-4-14-11(9)13/h2-4,10H,5-8H2,1H3,(H2,13,14)(H,17,18)/t10-/m0/s1
InChIKeyFXDQKWZSZMBJTQ-JTQLQIEISA-N
MW250.30 g/mol
LogP-0.14
Rot. Bonds3

About (2S)-4-[(2-amino-3-pyridinyl)methyl]-1-methylpiperazine-2-carboxylic acid

(2S)-4-[(2-amino-3-pyridinyl)methyl]-1-methylpiperazine-2-carboxylic acid (PubChem CID 124751138) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is (2S)-4-[(2-amino-3-pyridinyl)methyl]-1-methylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[(2-amino-3-pyridinyl)methyl]-1-methylpiperazine-2-carboxylic acid
PubChem CID124751138
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name(2S)-4-[(2-amino-3-pyridinyl)methyl]-1-methylpiperazine-2-carboxylic acid
SMILESCN1CCN(Cc2cccnc2N)C[C@H]1C(=O)O
InChIInChI=1S/C12H18N4O2/c1-15-5-6-16(8-10(15)12(17)18)7-9-3-2-4-14-11(9)13/h2-4,10H,5-8H2,1H3,(H2,13,14)(H,17,18)/t10-/m0/s1
InChIKeyFXDQKWZSZMBJTQ-JTQLQIEISA-N
XLogP-0.14
TPSA82.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2-amino-3-pyridinyl)methyl]-1-methylpiperazine-2-carboxylic acid?
The IUPAC name of (2S)-4-[(2-amino-3-pyridinyl)methyl]-1-methylpiperazine-2-carboxylic acid (CID 124751138) is (2S)-4-[(2-amino-3-pyridinyl)methyl]-1-methylpiperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[(2-amino-3-pyridinyl)methyl]-1-methylpiperazine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[(2-amino-3-pyridinyl)methyl]-1-methylpiperazine-2-carboxylic acid is CN1CCN(Cc2cccnc2N)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-4-[(2-amino-3-pyridinyl)methyl]-1-methylpiperazine-2-carboxylic acid?
The InChIKey is FXDQKWZSZMBJTQ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18N4O2/c1-15-5-6-16(8-10(15)12(17)18)7-9-3-2-4-14-11(9)13/h2-4,10H,5-8H2,1H3,(H2,13,14)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-4-[(2-amino-3-pyridinyl)methyl]-1-methylpiperazine-2-carboxylic acid?
(2S)-4-[(2-amino-3-pyridinyl)methyl]-1-methylpiperazine-2-carboxylic acid has a molecular weight of 250.30 g/mol, XLogP of -0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2-amino-3-pyridinyl)methyl]-1-methylpiperazine-2-carboxylic acid is sourced from PubChem (CID 124751138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).