(2S,4R)-4-hydroxy-1-(4-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid

C10H11N3O6 — CID 28741566

IUPAC(2S,4R)-4-hydroxy-1-(4-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1C(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C10H11N3O6/c14-6-2-8(10(16)17)12(4-6)9(15)7-1-5(3-11-7)13(18)19/h1,3,6,8,11,14H,2,4H2,(H,16,17)/t6-,8+/m1/s1
InChIKeyMPXHJMYBMCQQNL-SVRRBLITSA-N
MW269.21 g/mol
LogP-0.42
Rot. Bonds3

About (2S,4R)-4-hydroxy-1-(4-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid

(2S,4R)-4-hydroxy-1-(4-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 28741566) has the molecular formula C10H11N3O6 and a molecular weight of 269.21 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-(4-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-(4-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID28741566
Molecular FormulaC10H11N3O6
Molecular Weight269.21 g/mol
Exact Mass269.06
IUPAC Name(2S,4R)-4-hydroxy-1-(4-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1C(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C10H11N3O6/c14-6-2-8(10(16)17)12(4-6)9(15)7-1-5(3-11-7)13(18)19/h1,3,6,8,11,14H,2,4H2,(H,16,17)/t6-,8+/m1/s1
InChIKeyMPXHJMYBMCQQNL-SVRRBLITSA-N
XLogP-0.42
TPSA136.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.21
LogP ≤ 5-0.42
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

(2S,4S)-1-(4-chloro-1H-pyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 28741560
1-(4-nitro-1H-pyrrole-2-carbonyl)-5-oxopiperazine-2-carboxylic acid
CID 107432849
(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)-4-hydroxy-1-(1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 61151805
4-hydroxy-1-(2-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 16781804
(2S,4S)-4-hydroxy-1-[(4-nitrophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 64714247
(2S,4S)-1-(5-fluoro-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714768
(2R,4R)-4-hydroxy-1-(1-methyl-5-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 28741593
4-hydroxy-1-[2-(3-nitrophenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 104540959
4-hydroxy-1-(3-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 43461643
(3-chloropiperidin-1-yl)-(4-nitro-1H-pyrrol-2-yl)methanone
CID 55185703

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-(4-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-hydroxy-1-(4-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid (CID 28741566) is (2S,4R)-4-hydroxy-1-(4-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-(4-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-hydroxy-1-(4-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](O)CN1C(=O)c1cc([N+](=O)[O-])c[nH]1.
What is the InChIKey of (2S,4R)-4-hydroxy-1-(4-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is MPXHJMYBMCQQNL-SVRRBLITSA-N. The full InChI is InChI=1S/C10H11N3O6/c14-6-2-8(10(16)17)12(4-6)9(15)7-1-5(3-11-7)13(18)19/h1,3,6,8,11,14H,2,4H2,(H,16,17)/t6-,8+/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-(4-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid?
(2S,4R)-4-hydroxy-1-(4-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 269.21 g/mol, XLogP of -0.42, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-(4-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 28741566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).