1-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid

C12H16N4O5 — CID 119356355

IUPAC1-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCc1nc([N+](=O)[O-])cn1CCC(=O)N1CCCC1C(=O)O
InChIInChI=1S/C12H16N4O5/c1-8-13-10(16(20)21)7-14(8)6-4-11(17)15-5-2-3-9(15)12(18)19/h7,9H,2-6H2,1H3,(H,18,19)
InChIKeyQYJNPZMXBRVVOO-UHFFFAOYSA-N
MW296.28 g/mol
LogP0.57
Rot. Bonds5

About 1-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid

1-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 119356355) has the molecular formula C12H16N4O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is 1-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID119356355
Molecular FormulaC12H16N4O5
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Name1-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCc1nc([N+](=O)[O-])cn1CCC(=O)N1CCCC1C(=O)O
InChIInChI=1S/C12H16N4O5/c1-8-13-10(16(20)21)7-14(8)6-4-11(17)15-5-2-3-9(15)12(18)19/h7,9H,2-6H2,1H3,(H,18,19)
InChIKeyQYJNPZMXBRVVOO-UHFFFAOYSA-N
XLogP0.57
TPSA118.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 50.57
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

1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one
CID 119631629
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one
CID 119649287
(2R)-1-[3-(4-nitroimidazol-1-yl)propanoyl]piperidine-2-carboxylic acid
CID 79035334
1-[3-(methylamino)piperidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one;hydrochloride
CID 119488681
3-(2-methyl-4-nitroimidazol-1-yl)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 119577121
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone
CID 119649810
1-[(2R)-2-ethylpiperidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone
CID 95161813
N-(2-cyclopentyl-2-hydroxyethyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 111425765
N-(1-amino-2-cyclopropylpropan-2-yl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 119572968
(2R)-1-[2-(3-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 55149295
1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one;hydrochloride
CID 120740217
(2R)-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]propanoic acid
CID 119370102

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid (CID 119356355) is 1-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid is Cc1nc([N+](=O)[O-])cn1CCC(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QYJNPZMXBRVVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O5/c1-8-13-10(16(20)21)7-14(8)6-4-11(17)15-5-2-3-9(15)12(18)19/h7,9H,2-6H2,1H3,(H,18,19).
What are the key properties of 1-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid?
1-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 296.28 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119356355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).