(2S,4R)-1-(2-chloro-5-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid

C12H11ClN2O6 — CID 63841965

IUPAC(2S,4R)-1-(2-chloro-5-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1C(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H11ClN2O6/c13-9-2-1-6(15(20)21)3-8(9)11(17)14-5-7(16)4-10(14)12(18)19/h1-3,7,10,16H,4-5H2,(H,18,19)/t7-,10+/m1/s1
InChIKeyJFGILINJAUUKAX-XCBNKYQSSA-N
MW314.68 g/mol
LogP0.91
Rot. Bonds3

About (2S,4R)-1-(2-chloro-5-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-(2-chloro-5-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 63841965) has the molecular formula C12H11ClN2O6 and a molecular weight of 314.68 g/mol. Its IUPAC name is (2S,4R)-1-(2-chloro-5-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-(2-chloro-5-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID63841965
Molecular FormulaC12H11ClN2O6
Molecular Weight314.68 g/mol
Exact Mass314.03
IUPAC Name(2S,4R)-1-(2-chloro-5-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1C(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H11ClN2O6/c13-9-2-1-6(15(20)21)3-8(9)11(17)14-5-7(16)4-10(14)12(18)19/h1-3,7,10,16H,4-5H2,(H,18,19)/t7-,10+/m1/s1
InChIKeyJFGILINJAUUKAX-XCBNKYQSSA-N
XLogP0.91
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.68
LogP ≤ 50.91
H-Bond Donors ≤ 52
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

(2R,4R)-1-(2-fluoro-4-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000643
1-(2-chloro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 43387148
(2-chloro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79410094
4-hydroxy-1-(2-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 16781804
(2S,4S)-1-(5-fluoro-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714768
(2S,4R)-4-hydroxy-1-(4-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 28741566
1-(4-bromo-2-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 43805416
(2S,4R)-1-(4-bromo-2-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63856209
1-(2-chloro-4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 16774023
(2S,4S)-4-hydroxy-1-[(4-nitrophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 64714247
1-(4-chloro-2-hydroxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 24709404
1-(2-chloro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63030602

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2-chloro-5-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-(2-chloro-5-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 63841965) is (2S,4R)-1-(2-chloro-5-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-(2-chloro-5-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-(2-chloro-5-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](O)CN1C(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of (2S,4R)-1-(2-chloro-5-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is JFGILINJAUUKAX-XCBNKYQSSA-N. The full InChI is InChI=1S/C12H11ClN2O6/c13-9-2-1-6(15(20)21)3-8(9)11(17)14-5-7(16)4-10(14)12(18)19/h1-3,7,10,16H,4-5H2,(H,18,19)/t7-,10+/m1/s1.
What are the key properties of (2S,4R)-1-(2-chloro-5-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-(2-chloro-5-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 314.68 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2-chloro-5-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 63841965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).