1-[6-[(1-carboxy-2-methylpropyl)amino]-5-nitro-2-pyridinyl]pyrrolidine-2-carboxylic acid

C15H20N4O6 — CID 3801188

IUPAC1-[6-[(1-carboxy-2-methylpropyl)amino]-5-nitro-2-pyridinyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C(Nc1nc(N2CCCC2C(=O)O)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C15H20N4O6/c1-8(2)12(15(22)23)17-13-9(19(24)25)5-6-11(16-13)18-7-3-4-10(18)14(20)21/h5-6,8,10,12H,3-4,7H2,1-2H3,(H,16,17)(H,20,21)(H,22,23)
InChIKeySWXCOMQBIUDZKM-UHFFFAOYSA-N
MW352.35 g/mol
LogP1.56
Rot. Bonds7

About 1-[6-[(1-carboxy-2-methylpropyl)amino]-5-nitro-2-pyridinyl]pyrrolidine-2-carboxylic acid

1-[6-[(1-carboxy-2-methylpropyl)amino]-5-nitro-2-pyridinyl]pyrrolidine-2-carboxylic acid (PubChem CID 3801188) has the molecular formula C15H20N4O6 and a molecular weight of 352.35 g/mol. Its IUPAC name is 1-[6-[(1-carboxy-2-methylpropyl)amino]-5-nitro-2-pyridinyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[6-[(1-carboxy-2-methylpropyl)amino]-5-nitro-2-pyridinyl]pyrrolidine-2-carboxylic acid
PubChem CID3801188
Molecular FormulaC15H20N4O6
Molecular Weight352.35 g/mol
Exact Mass352.14
IUPAC Name1-[6-[(1-carboxy-2-methylpropyl)amino]-5-nitro-2-pyridinyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C(Nc1nc(N2CCCC2C(=O)O)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C15H20N4O6/c1-8(2)12(15(22)23)17-13-9(19(24)25)5-6-11(16-13)18-7-3-4-10(18)14(20)21/h5-6,8,10,12H,3-4,7H2,1-2H3,(H,16,17)(H,20,21)(H,22,23)
InChIKeySWXCOMQBIUDZKM-UHFFFAOYSA-N
XLogP1.56
TPSA145.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 51.56
H-Bond Donors ≤ 53
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'}

Analyze 1-[6-[(1-carboxy-2-methylpropyl)amino]-5-nitro-2-pyridinyl]pyrrolidine-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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(1-carboxy-2-methylpropyl)amino]-5-nitro-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[6-[(1-carboxy-2-methylpropyl)amino]-5-nitro-2-pyridinyl]pyrrolidine-2-carboxylic acid (CID 3801188) is 1-[6-[(1-carboxy-2-methylpropyl)amino]-5-nitro-2-pyridinyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[6-[(1-carboxy-2-methylpropyl)amino]-5-nitro-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[6-[(1-carboxy-2-methylpropyl)amino]-5-nitro-2-pyridinyl]pyrrolidine-2-carboxylic acid is CC(C)C(Nc1nc(N2CCCC2C(=O)O)ccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 1-[6-[(1-carboxy-2-methylpropyl)amino]-5-nitro-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SWXCOMQBIUDZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O6/c1-8(2)12(15(22)23)17-13-9(19(24)25)5-6-11(16-13)18-7-3-4-10(18)14(20)21/h5-6,8,10,12H,3-4,7H2,1-2H3,(H,16,17)(H,20,21)(H,22,23).
What are the key properties of 1-[6-[(1-carboxy-2-methylpropyl)amino]-5-nitro-2-pyridinyl]pyrrolidine-2-carboxylic acid?
1-[6-[(1-carboxy-2-methylpropyl)amino]-5-nitro-2-pyridinyl]pyrrolidine-2-carboxylic acid has a molecular weight of 352.35 g/mol, XLogP of 1.56, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(1-carboxy-2-methylpropyl)amino]-5-nitro-2-pyridinyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3801188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).