3-amino-1-(5-nitropyrimidin-2-yl)pyrrolidine-3-carboxylic acid

C9H11N5O4 — CID 107325477

IUPAC3-amino-1-(5-nitropyrimidin-2-yl)pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(c2ncc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C9H11N5O4/c10-9(7(15)16)1-2-13(5-9)8-11-3-6(4-12-8)14(17)18/h3-4H,1-2,5,10H2,(H,15,16)
InChIKeyBVCSBIPZEBKTCC-UHFFFAOYSA-N
MW253.22 g/mol
LogP-0.62
Rot. Bonds3

About 3-amino-1-(5-nitropyrimidin-2-yl)pyrrolidine-3-carboxylic acid

3-amino-1-(5-nitropyrimidin-2-yl)pyrrolidine-3-carboxylic acid (PubChem CID 107325477) has the molecular formula C9H11N5O4 and a molecular weight of 253.22 g/mol. Its IUPAC name is 3-amino-1-(5-nitropyrimidin-2-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-(5-nitropyrimidin-2-yl)pyrrolidine-3-carboxylic acid
PubChem CID107325477
Molecular FormulaC9H11N5O4
Molecular Weight253.22 g/mol
Exact Mass253.08
IUPAC Name3-amino-1-(5-nitropyrimidin-2-yl)pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(c2ncc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C9H11N5O4/c10-9(7(15)16)1-2-13(5-9)8-11-3-6(4-12-8)14(17)18/h3-4H,1-2,5,10H2,(H,15,16)
InChIKeyBVCSBIPZEBKTCC-UHFFFAOYSA-N
XLogP-0.62
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 ≤ 5-0.62
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)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983125
3-amino-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-3-carboxylic acid
CID 107325469
3-amino-1-(3-ethoxy-5-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 107325385
3-amino-1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 107325463
3-amino-1-(4-nitro-1,3-benzothiazol-5-yl)pyrrolidine-3-carboxylic acid
CID 107325280
3-amino-1-(2,3-dimethyl-5-nitroimidazol-4-yl)pyrrolidine-3-carboxylic acid
CID 107325464
3-methyl-1-(5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 63147135
3-amino-1-(5-fluoro-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 107325252
3-amino-1-(3-cyano-4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 107325343
3-amino-1-(5,6-dimethyl-1,2,4-triazin-3-yl)pyrrolidine-3-carboxylic acid
CID 107325400
5-nitro-2-piperazin-1-ylpyrimidine;hydrochloride
CID 171935098
3-amino-1-(5-cyanopyrazin-2-yl)pyrrolidine-3-carboxylic acid
CID 107325250

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(5-nitropyrimidin-2-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-(5-nitropyrimidin-2-yl)pyrrolidine-3-carboxylic acid (CID 107325477) is 3-amino-1-(5-nitropyrimidin-2-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-(5-nitropyrimidin-2-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-(5-nitropyrimidin-2-yl)pyrrolidine-3-carboxylic acid is NC1(C(=O)O)CCN(c2ncc([N+](=O)[O-])cn2)C1.
What is the InChIKey of 3-amino-1-(5-nitropyrimidin-2-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is BVCSBIPZEBKTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O4/c10-9(7(15)16)1-2-13(5-9)8-11-3-6(4-12-8)14(17)18/h3-4H,1-2,5,10H2,(H,15,16).
What are the key properties of 3-amino-1-(5-nitropyrimidin-2-yl)pyrrolidine-3-carboxylic acid?
3-amino-1-(5-nitropyrimidin-2-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 253.22 g/mol, XLogP of -0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(5-nitropyrimidin-2-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107325477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).