1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid

C11H13N3O4 — CID 79173009

IUPAC1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(N2CCC(C(=O)O)C2)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O4/c1-7-4-10(12-5-9(7)14(17)18)13-3-2-8(6-13)11(15)16/h4-5,8H,2-3,6H2,1H3,(H,15,16)
InChIKeyDECPNRUGEIAXHE-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.21
Rot. Bonds3

About 1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid

1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid (PubChem CID 79173009) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is 1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid
PubChem CID79173009
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(N2CCC(C(=O)O)C2)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O4/c1-7-4-10(12-5-9(7)14(17)18)13-3-2-8(6-13)11(15)16/h4-5,8H,2-3,6H2,1H3,(H,15,16)
InChIKeyDECPNRUGEIAXHE-UHFFFAOYSA-N
XLogP1.21
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.21
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-(4-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylic acid
CID 79174111
(3R)-N-ethyl-N-methyl-1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidin-3-amine
CID 99791620
[1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidin-3-yl]methanamine
CID 79177007
(2S)-1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 120964915
1-[1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidin-3-yl]ethanamine
CID 103976623
[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]methanol
CID 79176830
[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl] carbamate
CID 155355830
7-(4-methyl-5-nitro-2-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 59316236
1-(4-methyl-5-nitro-2-pyridinyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 133329016
N-(3-chloro-4-fluorophenyl)-1-(4-methyl-5-nitro-2-pyridinyl)piperidine-4-carboxamide
CID 133339526
3-[methyl-[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]amino]propan-1-ol
CID 133339668
1-(4-methylcyclohexyl)-4-(4-methyl-5-nitro-2-pyridinyl)piperazine
CID 133339662

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid (CID 79173009) is 1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid is Cc1cc(N2CCC(C(=O)O)C2)ncc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid?
The InChIKey is DECPNRUGEIAXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-7-4-10(12-5-9(7)14(17)18)13-3-2-8(6-13)11(15)16/h4-5,8H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid?
1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid has a molecular weight of 251.24 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79173009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).