(2R,5S)-4-(6-methoxy-3-nitro-2-pyridinyl)-2,5-dimethylpiperazine-1-carboxylic acid

C13H18N4O5 — CID 170154877

IUPAC(2R,5S)-4-(6-methoxy-3-nitro-2-pyridinyl)-2,5-dimethylpiperazine-1-carboxylic acid
SMILESCOc1ccc([N+](=O)[O-])c(N2C[C@@H](C)N(C(=O)O)C[C@@H]2C)n1
InChIInChI=1S/C13H18N4O5/c1-8-7-16(13(18)19)9(2)6-15(8)12-10(17(20)21)4-5-11(14-12)22-3/h4-5,8-9H,6-7H2,1-3H3,(H,18,19)/t8-,9+/m0/s1
InChIKeyGSRPELYQBOWEPM-DTWKUNHWSA-N
MW310.31 g/mol
LogP1.58
Rot. Bonds3

About (2R,5S)-4-(6-methoxy-3-nitro-2-pyridinyl)-2,5-dimethylpiperazine-1-carboxylic acid

(2R,5S)-4-(6-methoxy-3-nitro-2-pyridinyl)-2,5-dimethylpiperazine-1-carboxylic acid (PubChem CID 170154877) has the molecular formula C13H18N4O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is (2R,5S)-4-(6-methoxy-3-nitro-2-pyridinyl)-2,5-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-4-(6-methoxy-3-nitro-2-pyridinyl)-2,5-dimethylpiperazine-1-carboxylic acid
PubChem CID170154877
Molecular FormulaC13H18N4O5
Molecular Weight310.31 g/mol
Exact Mass310.13
IUPAC Name(2R,5S)-4-(6-methoxy-3-nitro-2-pyridinyl)-2,5-dimethylpiperazine-1-carboxylic acid
SMILESCOc1ccc([N+](=O)[O-])c(N2C[C@@H](C)N(C(=O)O)C[C@@H]2C)n1
InChIInChI=1S/C13H18N4O5/c1-8-7-16(13(18)19)9(2)6-15(8)12-10(17(20)21)4-5-11(14-12)22-3/h4-5,8-9H,6-7H2,1-3H3,(H,18,19)/t8-,9+/m0/s1
InChIKeyGSRPELYQBOWEPM-DTWKUNHWSA-N
XLogP1.58
TPSA109.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

2,5-dimethyl-4-(3-nitro-4-pyridinyl)piperazine-1-carboxylic acid
CID 70981666
[1-(6-methoxy-3-nitro-2-pyridinyl)azepan-2-yl]methanol
CID 116636978
1-(6-methoxy-3-nitro-2-pyridinyl)piperidine-4-carboxamide
CID 2826405
(2R,5R)-2,5-dimethyl-4-(5-nitro-2-pyridinyl)piperazine-1-carboxylic acid
CID 170155915
6-methoxy-3-nitro-2-pyrrol-1-ylpyridine
CID 10560813
1-[(2R,5S)-4-(3-methoxy-4-nitrophenyl)-2,5-dimethylpiperazin-1-yl]ethanone
CID 68593304
[1-(6-methoxy-3-nitro-2-pyridinyl)-4-methylpiperidin-2-yl]methanamine
CID 103442387
1-(6-methoxy-3-nitro-2-pyridinyl)-4-methylpiperidin-4-ol
CID 80703735
[1-(6-methoxy-3-nitro-2-pyridinyl)piperidin-3-yl]methanamine
CID 115323231
6-methoxy-2-(3-methylpyrazol-1-yl)-3-nitropyridine
CID 113287000
1-[1-(6-methoxy-3-nitro-2-pyridinyl)piperidin-4-yl]-N-methylmethanamine
CID 115323244
2-(2-methylaziridin-1-yl)-3-nitropyridine
CID 10921096

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-4-(6-methoxy-3-nitro-2-pyridinyl)-2,5-dimethylpiperazine-1-carboxylic acid?
The IUPAC name of (2R,5S)-4-(6-methoxy-3-nitro-2-pyridinyl)-2,5-dimethylpiperazine-1-carboxylic acid (CID 170154877) is (2R,5S)-4-(6-methoxy-3-nitro-2-pyridinyl)-2,5-dimethylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2R,5S)-4-(6-methoxy-3-nitro-2-pyridinyl)-2,5-dimethylpiperazine-1-carboxylic acid?
The canonical SMILES for (2R,5S)-4-(6-methoxy-3-nitro-2-pyridinyl)-2,5-dimethylpiperazine-1-carboxylic acid is COc1ccc([N+](=O)[O-])c(N2C[C@@H](C)N(C(=O)O)C[C@@H]2C)n1.
What is the InChIKey of (2R,5S)-4-(6-methoxy-3-nitro-2-pyridinyl)-2,5-dimethylpiperazine-1-carboxylic acid?
The InChIKey is GSRPELYQBOWEPM-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H18N4O5/c1-8-7-16(13(18)19)9(2)6-15(8)12-10(17(20)21)4-5-11(14-12)22-3/h4-5,8-9H,6-7H2,1-3H3,(H,18,19)/t8-,9+/m0/s1.
What are the key properties of (2R,5S)-4-(6-methoxy-3-nitro-2-pyridinyl)-2,5-dimethylpiperazine-1-carboxylic acid?
(2R,5S)-4-(6-methoxy-3-nitro-2-pyridinyl)-2,5-dimethylpiperazine-1-carboxylic acid has a molecular weight of 310.31 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-4-(6-methoxy-3-nitro-2-pyridinyl)-2,5-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 170154877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).