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

C10H11N3O5 — CID 28741339

IUPAC(2S)-1-(5-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C10H11N3O5/c14-9(6-3-4-8(11-6)13(17)18)12-5-1-2-7(12)10(15)16/h3-4,7,11H,1-2,5H2,(H,15,16)/t7-/m0/s1
InChIKeyDKUVQOYAUWNXRS-ZETCQYMHSA-N
MW253.21 g/mol
LogP0.61
Rot. Bonds3

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

(2S)-1-(5-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 28741339) has the molecular formula C10H11N3O5 and a molecular weight of 253.21 g/mol. Its IUPAC name is (2S)-1-(5-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(5-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID28741339
Molecular FormulaC10H11N3O5
Molecular Weight253.21 g/mol
Exact Mass253.07
IUPAC Name(2S)-1-(5-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C10H11N3O5/c14-9(6-3-4-8(11-6)13(17)18)12-5-1-2-7(12)10(15)16/h3-4,7,11H,1-2,5H2,(H,15,16)/t7-/m0/s1
InChIKeyDKUVQOYAUWNXRS-ZETCQYMHSA-N
XLogP0.61
TPSA116.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-(2-nitrobenzoyl)piperidine-2-carboxylic acid
CID 16783189
[3-(bromomethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
CID 80660882
(2R)-1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 28789702
1-(2-chloro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 43387148
(3-hydroxyazetidin-1-yl)-(5-nitro-1H-pyrrol-2-yl)methanone
CID 63105654
(2S)-1-(2,4-difluoro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 61137837
(2R)-1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 78922399
1-(2-bromo-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 119356874
(2R)-1-(6-nitro-2-oxo-1H-quinoline-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 119371445
1-[5-(2-carboxypyrrolidine-1-carbonyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 22717277
(2R)-1-(4-tert-butyl-3-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 119372210
1-(4-tert-butyl-3-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 119357035

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(5-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid (CID 28741339) is (2S)-1-(5-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(5-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(5-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])[nH]1.
What is the InChIKey of (2S)-1-(5-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is DKUVQOYAUWNXRS-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H11N3O5/c14-9(6-3-4-8(11-6)13(17)18)12-5-1-2-7(12)10(15)16/h3-4,7,11H,1-2,5H2,(H,15,16)/t7-/m0/s1.
What are the key properties of (2S)-1-(5-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(5-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 253.21 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 28741339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).