3-amino-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-3-carboxylic acid

C9H13N5O4 — CID 107325469

IUPAC3-amino-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-3-carboxylic acid
SMILESCn1cnc([N+](=O)[O-])c1N1CCC(N)(C(=O)O)C1
InChIInChI=1S/C9H13N5O4/c1-12-5-11-6(14(17)18)7(12)13-3-2-9(10,4-13)8(15)16/h5H,2-4,10H2,1H3,(H,15,16)
InChIKeyDXJMSHYXBUZMIB-UHFFFAOYSA-N
MW255.23 g/mol
LogP-0.68
Rot. Bonds3

About 3-amino-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-3-carboxylic acid

3-amino-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-3-carboxylic acid (PubChem CID 107325469) has the molecular formula C9H13N5O4 and a molecular weight of 255.23 g/mol. Its IUPAC name is 3-amino-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-3-carboxylic acid
PubChem CID107325469
Molecular FormulaC9H13N5O4
Molecular Weight255.23 g/mol
Exact Mass255.10
IUPAC Name3-amino-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-3-carboxylic acid
SMILESCn1cnc([N+](=O)[O-])c1N1CCC(N)(C(=O)O)C1
InChIInChI=1S/C9H13N5O4/c1-12-5-11-6(14(17)18)7(12)13-3-2-9(10,4-13)8(15)16/h5H,2-4,10H2,1H3,(H,15,16)
InChIKeyDXJMSHYXBUZMIB-UHFFFAOYSA-N
XLogP-0.68
TPSA127.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-0.68
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

3-amino-1-(2,3-dimethyl-5-nitroimidazol-4-yl)pyrrolidine-3-carboxylic acid
CID 107325464
3-amino-1-(5-nitropyrimidin-2-yl)pyrrolidine-3-carboxylic acid
CID 107325477
(3S,4S)-4-methyl-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-3-carboxylic acid
CID 114085540
1-(3-methyl-5-nitroimidazol-4-yl)azetidin-3-amine
CID 65249522
3-amino-1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 107325463
1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-3-one
CID 130898678
3-ethyl-1-(3-methyl-5-nitroimidazol-4-yl)piperidin-4-amine
CID 81459609
1-(3-methyl-5-nitroimidazol-4-yl)-N-phenylpiperidine-4-carboxamide
CID 18095914
(3R)-3-methyl-1-(3-methyl-5-nitroimidazol-4-yl)piperazine
CID 94450680
3-amino-1-(3-ethoxy-5-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 107325385
3-amino-1-(3-cyano-4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 107325343
[1-(3-methyl-5-nitroimidazol-4-yl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 18095407

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-3-carboxylic acid (CID 107325469) is 3-amino-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-3-carboxylic acid is Cn1cnc([N+](=O)[O-])c1N1CCC(N)(C(=O)O)C1.
What is the InChIKey of 3-amino-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is DXJMSHYXBUZMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O4/c1-12-5-11-6(14(17)18)7(12)13-3-2-9(10,4-13)8(15)16/h5H,2-4,10H2,1H3,(H,15,16).
What are the key properties of 3-amino-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-3-carboxylic acid?
3-amino-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 255.23 g/mol, XLogP of -0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107325469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).