1-(5-nitropyrimidin-2-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid

C12H16N4O4 — CID 106983125

IUPAC1-(5-nitropyrimidin-2-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(c2ncc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C12H16N4O4/c1-8(2)12(10(17)18)3-4-15(7-12)11-13-5-9(6-14-11)16(19)20/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyJCOHWOMBFQZKOL-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.32
Rot. Bonds4

About 1-(5-nitropyrimidin-2-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid

1-(5-nitropyrimidin-2-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 106983125) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 1-(5-nitropyrimidin-2-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-nitropyrimidin-2-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID106983125
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name1-(5-nitropyrimidin-2-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(c2ncc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C12H16N4O4/c1-8(2)12(10(17)18)3-4-15(7-12)11-13-5-9(6-14-11)16(19)20/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyJCOHWOMBFQZKOL-UHFFFAOYSA-N
XLogP1.32
TPSA109.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-amino-1-(5-nitropyrimidin-2-yl)pyrrolidine-3-carboxylic acid
CID 107325477
1-(3-nitro-2-pyridinyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982982
1-(2-methyl-6-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983105
1-(5-methyl-2-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982986
3-propan-2-yl-1-(1,2,4-thiadiazol-5-yl)pyrrolidine-3-carboxylic acid
CID 106983023
1-(4-ethoxypyrimidin-2-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983041
3-propan-2-yl-1-quinoxalin-2-ylpyrrolidine-3-carboxylic acid
CID 106983124
3-methyl-1-(5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 63147135
1-(6-methoxy-5-methylpyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982984
3-propan-2-yl-1-quinazolin-4-ylpyrrolidine-3-carboxylic acid
CID 106983135
1-(2-methoxycarbonylpyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983174
5-nitro-2-piperazin-1-ylpyrimidine;hydrochloride
CID 171935098

Frequently Asked Questions

What is the IUPAC name of 1-(5-nitropyrimidin-2-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(5-nitropyrimidin-2-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 106983125) is 1-(5-nitropyrimidin-2-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-nitropyrimidin-2-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(5-nitropyrimidin-2-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is CC(C)C1(C(=O)O)CCN(c2ncc([N+](=O)[O-])cn2)C1.
What is the InChIKey of 1-(5-nitropyrimidin-2-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is JCOHWOMBFQZKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-8(2)12(10(17)18)3-4-15(7-12)11-13-5-9(6-14-11)16(19)20/h5-6,8H,3-4,7H2,1-2H3,(H,17,18).
What are the key properties of 1-(5-nitropyrimidin-2-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
1-(5-nitropyrimidin-2-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitropyrimidin-2-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106983125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).