(2R)-1-[3-(4-nitroimidazol-1-yl)propanoyl]piperidine-2-carboxylic acid

C12H16N4O5 — CID 79035334

IUPAC(2R)-1-[3-(4-nitroimidazol-1-yl)propanoyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCCN1C(=O)CCn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N4O5/c17-11(15-5-2-1-3-9(15)12(18)19)4-6-14-7-10(13-8-14)16(20)21/h7-9H,1-6H2,(H,18,19)/t9-/m1/s1
InChIKeyKXEDIXLADCRPMP-SECBINFHSA-N
MW296.28 g/mol
LogP0.65
Rot. Bonds5

About (2R)-1-[3-(4-nitroimidazol-1-yl)propanoyl]piperidine-2-carboxylic acid

(2R)-1-[3-(4-nitroimidazol-1-yl)propanoyl]piperidine-2-carboxylic acid (PubChem CID 79035334) has the molecular formula C12H16N4O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is (2R)-1-[3-(4-nitroimidazol-1-yl)propanoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[3-(4-nitroimidazol-1-yl)propanoyl]piperidine-2-carboxylic acid
PubChem CID79035334
Molecular FormulaC12H16N4O5
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Name(2R)-1-[3-(4-nitroimidazol-1-yl)propanoyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCCN1C(=O)CCn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N4O5/c17-11(15-5-2-1-3-9(15)12(18)19)4-6-14-7-10(13-8-14)16(20)21/h7-9H,1-6H2,(H,18,19)/t9-/m1/s1
InChIKeyKXEDIXLADCRPMP-SECBINFHSA-N
XLogP0.65
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 ≤ 50.65
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'}

Analyze (2R)-1-[3-(4-nitroimidazol-1-yl)propanoyl]piperidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(hydroxymethyl)azepan-1-yl]-3-(4-nitroimidazol-1-yl)propan-1-one
CID 116636216
1-[3-(4-nitroimidazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 63031629
1-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356355
1-(4-hydroxypiperidin-1-yl)-3-(4-nitroimidazol-1-yl)propan-1-one
CID 43416887
1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-nitroimidazol-1-yl)propan-1-one
CID 43416872
1-morpholin-4-yl-3-(4-nitroimidazol-1-yl)propan-1-one
CID 60726597
methyl 3-(4-nitroimidazol-1-yl)propanoate
CID 11138092
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-(4-nitroimidazol-1-yl)propan-1-one
CID 31704073
(2R)-1-[2-(3-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 55149295
1-[3-(2-nitroanilino)propanoyl]piperidine-2-carboxylic acid
CID 119175826
1-(3-pyrrolidin-1-ylpropanoyl)pyrrolidine-2-carboxylic acid
CID 79024004
1-(3-pyridin-4-ylpropanoyl)piperidine-2-carboxylic acid
CID 110835597

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-(4-nitroimidazol-1-yl)propanoyl]piperidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[3-(4-nitroimidazol-1-yl)propanoyl]piperidine-2-carboxylic acid (CID 79035334) is (2R)-1-[3-(4-nitroimidazol-1-yl)propanoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[3-(4-nitroimidazol-1-yl)propanoyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[3-(4-nitroimidazol-1-yl)propanoyl]piperidine-2-carboxylic acid is O=C(O)[C@H]1CCCCN1C(=O)CCn1cnc([N+](=O)[O-])c1.
What is the InChIKey of (2R)-1-[3-(4-nitroimidazol-1-yl)propanoyl]piperidine-2-carboxylic acid?
The InChIKey is KXEDIXLADCRPMP-SECBINFHSA-N. The full InChI is InChI=1S/C12H16N4O5/c17-11(15-5-2-1-3-9(15)12(18)19)4-6-14-7-10(13-8-14)16(20)21/h7-9H,1-6H2,(H,18,19)/t9-/m1/s1.
What are the key properties of (2R)-1-[3-(4-nitroimidazol-1-yl)propanoyl]piperidine-2-carboxylic acid?
(2R)-1-[3-(4-nitroimidazol-1-yl)propanoyl]piperidine-2-carboxylic acid has a molecular weight of 296.28 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-(4-nitroimidazol-1-yl)propanoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 79035334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).