(2R,5R)-2,5-dimethyl-4-(5-nitro-2-pyridinyl)piperazine-1-carboxylic acid

C12H16N4O4 — CID 170155915

IUPAC(2R,5R)-2,5-dimethyl-4-(5-nitro-2-pyridinyl)piperazine-1-carboxylic acid
SMILESC[C@@H]1CN(c2ccc([N+](=O)[O-])cn2)[C@H](C)CN1C(=O)O
InChIInChI=1S/C12H16N4O4/c1-8-7-15(12(17)18)9(2)6-14(8)11-4-3-10(5-13-11)16(19)20/h3-5,8-9H,6-7H2,1-2H3,(H,17,18)/t8-,9-/m1/s1
InChIKeyMFJQDPREDJUVQI-RKDXNWHRSA-N
MW280.28 g/mol
LogP1.57
Rot. Bonds2

About (2R,5R)-2,5-dimethyl-4-(5-nitro-2-pyridinyl)piperazine-1-carboxylic acid

(2R,5R)-2,5-dimethyl-4-(5-nitro-2-pyridinyl)piperazine-1-carboxylic acid (PubChem CID 170155915) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is (2R,5R)-2,5-dimethyl-4-(5-nitro-2-pyridinyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,5R)-2,5-dimethyl-4-(5-nitro-2-pyridinyl)piperazine-1-carboxylic acid
PubChem CID170155915
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name(2R,5R)-2,5-dimethyl-4-(5-nitro-2-pyridinyl)piperazine-1-carboxylic acid
SMILESC[C@@H]1CN(c2ccc([N+](=O)[O-])cn2)[C@H](C)CN1C(=O)O
InChIInChI=1S/C12H16N4O4/c1-8-7-15(12(17)18)9(2)6-14(8)11-4-3-10(5-13-11)16(19)20/h3-5,8-9H,6-7H2,1-2H3,(H,17,18)/t8-,9-/m1/s1
InChIKeyMFJQDPREDJUVQI-RKDXNWHRSA-N
XLogP1.57
TPSA99.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2,5-dimethyl-4-(5-nitro-2-pyridinyl)piperazine-1-carboxylic acid?
The IUPAC name of (2R,5R)-2,5-dimethyl-4-(5-nitro-2-pyridinyl)piperazine-1-carboxylic acid (CID 170155915) is (2R,5R)-2,5-dimethyl-4-(5-nitro-2-pyridinyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (2R,5R)-2,5-dimethyl-4-(5-nitro-2-pyridinyl)piperazine-1-carboxylic acid?
The canonical SMILES for (2R,5R)-2,5-dimethyl-4-(5-nitro-2-pyridinyl)piperazine-1-carboxylic acid is C[C@@H]1CN(c2ccc([N+](=O)[O-])cn2)[C@H](C)CN1C(=O)O.
What is the InChIKey of (2R,5R)-2,5-dimethyl-4-(5-nitro-2-pyridinyl)piperazine-1-carboxylic acid?
The InChIKey is MFJQDPREDJUVQI-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-8-7-15(12(17)18)9(2)6-14(8)11-4-3-10(5-13-11)16(19)20/h3-5,8-9H,6-7H2,1-2H3,(H,17,18)/t8-,9-/m1/s1.
What are the key properties of (2R,5R)-2,5-dimethyl-4-(5-nitro-2-pyridinyl)piperazine-1-carboxylic acid?
(2R,5R)-2,5-dimethyl-4-(5-nitro-2-pyridinyl)piperazine-1-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2,5-dimethyl-4-(5-nitro-2-pyridinyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 170155915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).