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

C11H13N3O4 — CID 120964915

IUPAC(2S)-1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
SMILESCc1cc(N2CCC[C@H]2C(=O)O)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O4/c1-7-5-10(12-6-9(7)14(17)18)13-4-2-3-8(13)11(15)16/h5-6,8H,2-4H2,1H3,(H,15,16)/t8-/m0/s1
InChIKeyHLTBOHGWUVLIQF-QMMMGPOBSA-N
MW251.24 g/mol
LogP1.35
Rot. Bonds3

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

(2S)-1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid (PubChem CID 120964915) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is (2S)-1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
PubChem CID120964915
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name(2S)-1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
SMILESCc1cc(N2CCC[C@H]2C(=O)O)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O4/c1-7-5-10(12-6-9(7)14(17)18)13-4-2-3-8(13)11(15)16/h5-6,8H,2-4H2,1H3,(H,15,16)/t8-/m0/s1
InChIKeyHLTBOHGWUVLIQF-QMMMGPOBSA-N
XLogP1.35
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 ≤ 51.35
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

ethyl 1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 79176555
1-(4-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylic acid
CID 79174111
(2R)-1-(5-bromo-4-methyl-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 120965092
1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 79173009
4-methyl-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-5-nitropyridine
CID 133339629
[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
1-(3-methyl-5-nitro-2-pyridinyl)piperidine-2-carboxylic acid
CID 62477365
1-(2-chloro-5-nitropyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 123766281
7-(4-methyl-5-nitro-2-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 59316236
(2S)-1-(4-amino-5-nitropyrimidin-2-yl)pyrrolidine-2-carboxylic acid
CID 122059846
1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 61230177

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid (CID 120964915) is (2S)-1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid is Cc1cc(N2CCC[C@H]2C(=O)O)ncc1[N+](=O)[O-].
What is the InChIKey of (2S)-1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid?
The InChIKey is HLTBOHGWUVLIQF-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-7-5-10(12-6-9(7)14(17)18)13-4-2-3-8(13)11(15)16/h5-6,8H,2-4H2,1H3,(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid has a molecular weight of 251.24 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 120964915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).