3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylic acid

C15H18N2O6 — CID 129284642

IUPAC3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylic acid
SMILESCC1(C)Cc2cc([N+](=O)[O-])c(OC3CCN(C(=O)O)C3)cc2O1
InChIInChI=1S/C15H18N2O6/c1-15(2)7-9-5-11(17(20)21)13(6-12(9)23-15)22-10-3-4-16(8-10)14(18)19/h5-6,10H,3-4,7-8H2,1-2H3,(H,18,19)
InChIKeyQCXKBTPXECAGLH-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.44
Rot. Bonds3

About 3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylic acid

3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylic acid (PubChem CID 129284642) has the molecular formula C15H18N2O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is 3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylic acid
PubChem CID129284642
Molecular FormulaC15H18N2O6
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Name3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylic acid
SMILESCC1(C)Cc2cc([N+](=O)[O-])c(OC3CCN(C(=O)O)C3)cc2O1
InChIInChI=1S/C15H18N2O6/c1-15(2)7-9-5-11(17(20)21)13(6-12(9)23-15)22-10-3-4-16(8-10)14(18)19/h5-6,10H,3-4,7-8H2,1-2H3,(H,18,19)
InChIKeyQCXKBTPXECAGLH-UHFFFAOYSA-N
XLogP2.44
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylic acid (CID 129284642) is 3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylic acid is CC1(C)Cc2cc([N+](=O)[O-])c(OC3CCN(C(=O)O)C3)cc2O1.
What is the InChIKey of 3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylic acid?
The InChIKey is QCXKBTPXECAGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6/c1-15(2)7-9-5-11(17(20)21)13(6-12(9)23-15)22-10-3-4-16(8-10)14(18)19/h5-6,10H,3-4,7-8H2,1-2H3,(H,18,19).
What are the key properties of 3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylic acid?
3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylic acid has a molecular weight of 322.32 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 129284642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).