(2S)-1-(4-amino-5-nitropyrimidin-2-yl)pyrrolidine-2-carboxylic acid

C9H11N5O4 — CID 122059846

IUPAC(2S)-1-(4-amino-5-nitropyrimidin-2-yl)pyrrolidine-2-carboxylic acid
SMILESNc1nc(N2CCC[C@H]2C(=O)O)ncc1[N+](=O)[O-]
InChIInChI=1S/C9H11N5O4/c10-7-6(14(17)18)4-11-9(12-7)13-3-1-2-5(13)8(15)16/h4-5H,1-3H2,(H,15,16)(H2,10,11,12)/t5-/m0/s1
InChIKeyHVYLYBMEACAAFB-YFKPBYRVSA-N
MW253.22 g/mol
LogP0.02
Rot. Bonds3

About (2S)-1-(4-amino-5-nitropyrimidin-2-yl)pyrrolidine-2-carboxylic acid

(2S)-1-(4-amino-5-nitropyrimidin-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 122059846) has the molecular formula C9H11N5O4 and a molecular weight of 253.22 g/mol. Its IUPAC name is (2S)-1-(4-amino-5-nitropyrimidin-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(4-amino-5-nitropyrimidin-2-yl)pyrrolidine-2-carboxylic acid
PubChem CID122059846
Molecular FormulaC9H11N5O4
Molecular Weight253.22 g/mol
Exact Mass253.08
IUPAC Name(2S)-1-(4-amino-5-nitropyrimidin-2-yl)pyrrolidine-2-carboxylic acid
SMILESNc1nc(N2CCC[C@H]2C(=O)O)ncc1[N+](=O)[O-]
InChIInChI=1S/C9H11N5O4/c10-7-6(14(17)18)4-11-9(12-7)13-3-1-2-5(13)8(15)16/h4-5H,1-3H2,(H,15,16)(H2,10,11,12)/t5-/m0/s1
InChIKeyHVYLYBMEACAAFB-YFKPBYRVSA-N
XLogP0.02
TPSA135.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(5-nitropyrimidin-2-yl)pyrrolidine-2-carboxylic acid
CID 61147514
2-[(2S)-2-benzylpyrrolidin-1-yl]-5-nitropyrimidin-4-amine
CID 97015315
5-nitro-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 47204491
1-(2-chloro-5-nitropyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 123766281
1-(6-amino-5-nitro-2-pyridinyl)azepane-2-carboxylic acid
CID 79828132
[1-(4-amino-5-nitropyrimidin-2-yl)piperidin-4-yl]methanol
CID 47281088
(2S)-1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 120964915
1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 61230177
1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-2-carboxylic acid
CID 106748603
1-(3-nitro-4-pyridinyl)pyrrolidine-2-carboxylic acid
CID 43114072
(2R)-1-(3-bromo-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 120965048
1-(3-fluoro-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 122058725

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-amino-5-nitropyrimidin-2-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(4-amino-5-nitropyrimidin-2-yl)pyrrolidine-2-carboxylic acid (CID 122059846) is (2S)-1-(4-amino-5-nitropyrimidin-2-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(4-amino-5-nitropyrimidin-2-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(4-amino-5-nitropyrimidin-2-yl)pyrrolidine-2-carboxylic acid is Nc1nc(N2CCC[C@H]2C(=O)O)ncc1[N+](=O)[O-].
What is the InChIKey of (2S)-1-(4-amino-5-nitropyrimidin-2-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is HVYLYBMEACAAFB-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H11N5O4/c10-7-6(14(17)18)4-11-9(12-7)13-3-1-2-5(13)8(15)16/h4-5H,1-3H2,(H,15,16)(H2,10,11,12)/t5-/m0/s1.
What are the key properties of (2S)-1-(4-amino-5-nitropyrimidin-2-yl)pyrrolidine-2-carboxylic acid?
(2S)-1-(4-amino-5-nitropyrimidin-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 253.22 g/mol, XLogP of 0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-amino-5-nitropyrimidin-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122059846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).