(2R,4S)-4-hydroxy-1-(6-methyl-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid

C11H13N3O5 — CID 95987380

IUPAC(2R,4S)-4-hydroxy-1-(6-methyl-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
SMILESCc1ccc([N+](=O)[O-])c(N2C[C@@H](O)C[C@@H]2C(=O)O)n1
InChIInChI=1S/C11H13N3O5/c1-6-2-3-8(14(18)19)10(12-6)13-5-7(15)4-9(13)11(16)17/h2-3,7,9,15H,4-5H2,1H3,(H,16,17)/t7-,9+/m0/s1
InChIKeyWKLBMWDZTCFDFD-IONNQARKSA-N
MW267.24 g/mol
LogP0.32
Rot. Bonds3

About (2R,4S)-4-hydroxy-1-(6-methyl-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid

(2R,4S)-4-hydroxy-1-(6-methyl-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid (PubChem CID 95987380) has the molecular formula C11H13N3O5 and a molecular weight of 267.24 g/mol. Its IUPAC name is (2R,4S)-4-hydroxy-1-(6-methyl-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-hydroxy-1-(6-methyl-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
PubChem CID95987380
Molecular FormulaC11H13N3O5
Molecular Weight267.24 g/mol
Exact Mass267.09
IUPAC Name(2R,4S)-4-hydroxy-1-(6-methyl-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
SMILESCc1ccc([N+](=O)[O-])c(N2C[C@@H](O)C[C@@H]2C(=O)O)n1
InChIInChI=1S/C11H13N3O5/c1-6-2-3-8(14(18)19)10(12-6)13-5-7(15)4-9(13)11(16)17/h2-3,7,9,15H,4-5H2,1H3,(H,16,17)/t7-,9+/m0/s1
InChIKeyWKLBMWDZTCFDFD-IONNQARKSA-N
XLogP0.32
TPSA116.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.32
H-Bond Donors ≤ 52
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

(2S,4R)-1-(6-chloro-3-nitro-2-pyridinyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 7100462
4-hydroxy-1-(5-methyl-4-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 83267948
1-(5-bromo-2-nitrophenyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 65341387
3,5-dimethyl-1-(6-methyl-3-nitro-2-pyridinyl)piperazine
CID 81132745
(3aS,6aR)-2-(6-methyl-3-nitro-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063268
3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-3-yl]propanoic acid
CID 81141690
4-hydroxy-1-(3-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 43461643
[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-3-yl]methanol
CID 81137665
[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-yl]methanamine
CID 81135913
4-(hydroxymethyl)-1-(6-methyl-3-nitro-2-pyridinyl)pyrrolidin-2-one
CID 168662648
1-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-2-yl]ethanamine
CID 81136189
4-hydroxy-1-(2-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 16781804

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-hydroxy-1-(6-methyl-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4S)-4-hydroxy-1-(6-methyl-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid (CID 95987380) is (2R,4S)-4-hydroxy-1-(6-methyl-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4S)-4-hydroxy-1-(6-methyl-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4S)-4-hydroxy-1-(6-methyl-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid is Cc1ccc([N+](=O)[O-])c(N2C[C@@H](O)C[C@@H]2C(=O)O)n1.
What is the InChIKey of (2R,4S)-4-hydroxy-1-(6-methyl-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid?
The InChIKey is WKLBMWDZTCFDFD-IONNQARKSA-N. The full InChI is InChI=1S/C11H13N3O5/c1-6-2-3-8(14(18)19)10(12-6)13-5-7(15)4-9(13)11(16)17/h2-3,7,9,15H,4-5H2,1H3,(H,16,17)/t7-,9+/m0/s1.
What are the key properties of (2R,4S)-4-hydroxy-1-(6-methyl-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid?
(2R,4S)-4-hydroxy-1-(6-methyl-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid has a molecular weight of 267.24 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-hydroxy-1-(6-methyl-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 95987380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).