(2R,4R)-4-hydroxy-1-(1-methyl-5-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid

C11H13N3O6 — CID 28741593

IUPAC(2R,4R)-4-hydroxy-1-(1-methyl-5-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCn1c(C(=O)N2C[C@H](O)C[C@@H]2C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O6/c1-12-7(2-3-9(12)14(19)20)10(16)13-5-6(15)4-8(13)11(17)18/h2-3,6,8,15H,4-5H2,1H3,(H,17,18)/t6-,8-/m1/s1
InChIKeyXYCYYOBIRMEEAJ-HTRCEHHLSA-N
MW283.24 g/mol
LogP-0.41
Rot. Bonds3

About (2R,4R)-4-hydroxy-1-(1-methyl-5-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid

(2R,4R)-4-hydroxy-1-(1-methyl-5-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 28741593) has the molecular formula C11H13N3O6 and a molecular weight of 283.24 g/mol. Its IUPAC name is (2R,4R)-4-hydroxy-1-(1-methyl-5-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-4-hydroxy-1-(1-methyl-5-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID28741593
Molecular FormulaC11H13N3O6
Molecular Weight283.24 g/mol
Exact Mass283.08
IUPAC Name(2R,4R)-4-hydroxy-1-(1-methyl-5-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCn1c(C(=O)N2C[C@H](O)C[C@@H]2C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O6/c1-12-7(2-3-9(12)14(19)20)10(16)13-5-6(15)4-8(13)11(17)18/h2-3,6,8,15H,4-5H2,1H3,(H,17,18)/t6-,8-/m1/s1
InChIKeyXYCYYOBIRMEEAJ-HTRCEHHLSA-N
XLogP-0.41
TPSA125.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 5-0.41
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

4-hydroxy-1-(2-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 16781804
2-methyl-3-(1-methyl-5-nitropyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63791594
(2S,4R)-1-(2-chloro-5-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841965
(2R,4R)-1-(2-fluoro-4-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000643
(2S,4S)-1-(5-fluoro-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714768
(2R,4R)-1-(1-cyclopropylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000742
(2S,4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 28741605
(2S,4S)-1-(4-bromo-1-methylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 28741579
(2S,4R)-4-hydroxy-1-(4-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 28741566
(2S,4S)-4-hydroxy-1-[(4-nitrophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 64714247
1-(3-ethyl-1-methylpyrazole-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 66120512
(2S,4R)-1-(4-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30051868

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-hydroxy-1-(1-methyl-5-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-4-hydroxy-1-(1-methyl-5-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid (CID 28741593) is (2R,4R)-4-hydroxy-1-(1-methyl-5-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-4-hydroxy-1-(1-methyl-5-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-4-hydroxy-1-(1-methyl-5-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid is Cn1c(C(=O)N2C[C@H](O)C[C@@H]2C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of (2R,4R)-4-hydroxy-1-(1-methyl-5-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is XYCYYOBIRMEEAJ-HTRCEHHLSA-N. The full InChI is InChI=1S/C11H13N3O6/c1-12-7(2-3-9(12)14(19)20)10(16)13-5-6(15)4-8(13)11(17)18/h2-3,6,8,15H,4-5H2,1H3,(H,17,18)/t6-,8-/m1/s1.
What are the key properties of (2R,4R)-4-hydroxy-1-(1-methyl-5-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid?
(2R,4R)-4-hydroxy-1-(1-methyl-5-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 283.24 g/mol, XLogP of -0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-hydroxy-1-(1-methyl-5-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 28741593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).