(2S,4R)-1-(6-chloro-3-nitro-2-pyridinyl)-4-hydroxypyrrolidine-2-carboxylic acid

C10H10ClN3O5 — CID 7100462

IUPAC(2S,4R)-1-(6-chloro-3-nitro-2-pyridinyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1c1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10ClN3O5/c11-8-2-1-6(14(18)19)9(12-8)13-4-5(15)3-7(13)10(16)17/h1-2,5,7,15H,3-4H2,(H,16,17)/t5-,7+/m1/s1
InChIKeyOKJUDFAWKRSCKE-VDTYLAMSSA-N
MW287.66 g/mol
LogP0.67
Rot. Bonds3

About (2S,4R)-1-(6-chloro-3-nitro-2-pyridinyl)-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-(6-chloro-3-nitro-2-pyridinyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 7100462) has the molecular formula C10H10ClN3O5 and a molecular weight of 287.66 g/mol. Its IUPAC name is (2S,4R)-1-(6-chloro-3-nitro-2-pyridinyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-(6-chloro-3-nitro-2-pyridinyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID7100462
Molecular FormulaC10H10ClN3O5
Molecular Weight287.66 g/mol
Exact Mass287.03
IUPAC Name(2S,4R)-1-(6-chloro-3-nitro-2-pyridinyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1c1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10ClN3O5/c11-8-2-1-6(14(18)19)9(12-8)13-4-5(15)3-7(13)10(16)17/h1-2,5,7,15H,3-4H2,(H,16,17)/t5-,7+/m1/s1
InChIKeyOKJUDFAWKRSCKE-VDTYLAMSSA-N
XLogP0.67
TPSA116.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.66
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,4S)-4-hydroxy-1-(6-methyl-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 95987380
1-(5-bromo-2-nitrophenyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 65341387
6-chloro-2-(3,4-dimethylpyrrolidin-1-yl)-3-nitropyridine
CID 79180812
4-hydroxy-1-(5-methyl-4-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 83267948
(2S,6R)-4-(6-chloro-3-nitro-2-pyridinyl)-2,6-dimethylmorpholine
CID 104959790
1-(6-chloro-3-nitro-2-pyridinyl)-N,N-dimethylpyrrolidin-3-amine
CID 55158602
(2R,4R)-1-(2,6-dichloropyridine-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 114036820
4-hydroxy-1-(3-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 43461643
2-(6-chloro-3-nitro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82856689
6-chloro-2-(3-methoxy-4-methylpiperidin-1-yl)-3-nitropyridine
CID 102963203
1-(5-chloro-2-nitrophenyl)-4-methylpiperidine-2-carboxylic acid
CID 114422384
(2S,4S)-1-(6-chloropyridine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714061

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(6-chloro-3-nitro-2-pyridinyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-(6-chloro-3-nitro-2-pyridinyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 7100462) is (2S,4R)-1-(6-chloro-3-nitro-2-pyridinyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-(6-chloro-3-nitro-2-pyridinyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-(6-chloro-3-nitro-2-pyridinyl)-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](O)CN1c1nc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of (2S,4R)-1-(6-chloro-3-nitro-2-pyridinyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is OKJUDFAWKRSCKE-VDTYLAMSSA-N. The full InChI is InChI=1S/C10H10ClN3O5/c11-8-2-1-6(14(18)19)9(12-8)13-4-5(15)3-7(13)10(16)17/h1-2,5,7,15H,3-4H2,(H,16,17)/t5-,7+/m1/s1.
What are the key properties of (2S,4R)-1-(6-chloro-3-nitro-2-pyridinyl)-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-(6-chloro-3-nitro-2-pyridinyl)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 287.66 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(6-chloro-3-nitro-2-pyridinyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 7100462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).