1-(3-nitro-2-pyridinyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid

C13H17N3O4 — CID 106982982

IUPAC1-(3-nitro-2-pyridinyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(c2ncccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H17N3O4/c1-9(2)13(12(17)18)5-7-15(8-13)11-10(16(19)20)4-3-6-14-11/h3-4,6,9H,5,7-8H2,1-2H3,(H,17,18)
InChIKeyAFUANZNGEISJSS-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.93
Rot. Bonds4

About 1-(3-nitro-2-pyridinyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid

1-(3-nitro-2-pyridinyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 106982982) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 1-(3-nitro-2-pyridinyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-nitro-2-pyridinyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID106982982
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name1-(3-nitro-2-pyridinyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(c2ncccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H17N3O4/c1-9(2)13(12(17)18)5-7-15(8-13)11-10(16(19)20)4-3-6-14-11/h3-4,6,9H,5,7-8H2,1-2H3,(H,17,18)
InChIKeyAFUANZNGEISJSS-UHFFFAOYSA-N
XLogP1.93
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.93
H-Bond Donors ≤ 51
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

1-(2-methyl-6-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983105
2-(3,3-difluoropyrrolidin-1-yl)-3-nitropyridine
CID 86811016
1-(5-nitropyrimidin-2-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983125
1-(5-methyl-2-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982986
2-amino-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propan-1-one
CID 61260513
methyl-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]borinic acid
CID 20763912
3-propan-2-yl-1-quinazolin-4-ylpyrrolidine-3-carboxylic acid
CID 106983135
1-(2-methylpropyl)-4-(3-nitro-2-pyridinyl)piperazine
CID 165448313
ethane;1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethanone;propane
CID 142827395
3-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanoic acid
CID 43522294
1-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone
CID 9112318
1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]but-2-yn-1-one
CID 142827420

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitro-2-pyridinyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-nitro-2-pyridinyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 106982982) is 1-(3-nitro-2-pyridinyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-nitro-2-pyridinyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-nitro-2-pyridinyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is CC(C)C1(C(=O)O)CCN(c2ncccc2[N+](=O)[O-])C1.
What is the InChIKey of 1-(3-nitro-2-pyridinyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is AFUANZNGEISJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-9(2)13(12(17)18)5-7-15(8-13)11-10(16(19)20)4-3-6-14-11/h3-4,6,9H,5,7-8H2,1-2H3,(H,17,18).
What are the key properties of 1-(3-nitro-2-pyridinyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
1-(3-nitro-2-pyridinyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitro-2-pyridinyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106982982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).