3-amino-1-(5-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid

C10H12N4O5 — CID 107323647

IUPAC3-amino-1-(5-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(C(=O)c2ccc([N+](=O)[O-])[nH]2)C1
InChIInChI=1S/C10H12N4O5/c11-10(9(16)17)3-4-13(5-10)8(15)6-1-2-7(12-6)14(18)19/h1-2,12H,3-5,11H2,(H,16,17)
InChIKeyAYDVQJHRLSJCEV-UHFFFAOYSA-N
MW268.23 g/mol
LogP-0.45
Rot. Bonds3

About 3-amino-1-(5-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid

3-amino-1-(5-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 107323647) has the molecular formula C10H12N4O5 and a molecular weight of 268.23 g/mol. Its IUPAC name is 3-amino-1-(5-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-(5-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID107323647
Molecular FormulaC10H12N4O5
Molecular Weight268.23 g/mol
Exact Mass268.08
IUPAC Name3-amino-1-(5-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(C(=O)c2ccc([N+](=O)[O-])[nH]2)C1
InChIInChI=1S/C10H12N4O5/c11-10(9(16)17)3-4-13(5-10)8(15)6-1-2-7(12-6)14(18)19/h1-2,12H,3-5,11H2,(H,16,17)
InChIKeyAYDVQJHRLSJCEV-UHFFFAOYSA-N
XLogP-0.45
TPSA142.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
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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Related Compounds

3-amino-1-(3-fluoro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 107323101
(3-hydroxyazetidin-1-yl)-(5-nitro-1H-pyrrol-2-yl)methanone
CID 63105654
3-amino-1-(4-chlorobenzoyl)pyrrolidine-3-carboxylic acid
CID 107323378
3-amino-1-(4-iodobenzoyl)pyrrolidine-3-carboxylic acid
CID 107323592
[4-(methylamino)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
CID 119561108
3-amino-1-(6-oxo-1H-pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 107323231
[(3S)-3-hydroxypiperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
CID 93084226
3-amino-1-(3,5-dimethylbenzoyl)pyrrolidine-3-carboxylic acid
CID 107323029
3-amino-1-(5-methylfuran-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 107323265
[3-(hydroxymethyl)pyrrolidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
CID 62348056
[3-(bromomethyl)pyrrolidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
CID 80666805
3-amino-1-(1H-indole-7-carbonyl)pyrrolidine-3-carboxylic acid
CID 107323154

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(5-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-(5-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid (CID 107323647) is 3-amino-1-(5-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-(5-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-(5-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid is NC1(C(=O)O)CCN(C(=O)c2ccc([N+](=O)[O-])[nH]2)C1.
What is the InChIKey of 3-amino-1-(5-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is AYDVQJHRLSJCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O5/c11-10(9(16)17)3-4-13(5-10)8(15)6-1-2-7(12-6)14(18)19/h1-2,12H,3-5,11H2,(H,16,17).
What are the key properties of 3-amino-1-(5-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid?
3-amino-1-(5-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 268.23 g/mol, XLogP of -0.45, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(5-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107323647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).