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

C16H20N2O6 — CID 135354471

IUPAC2-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylic acid
SMILESCC1(C)Cc2cc([N+](=O)[O-])c(OCC3CCCN3C(=O)O)cc2O1
InChIInChI=1S/C16H20N2O6/c1-16(2)8-10-6-12(18(21)22)14(7-13(10)24-16)23-9-11-4-3-5-17(11)15(19)20/h6-7,11H,3-5,8-9H2,1-2H3,(H,19,20)
InChIKeyICIBDKACUKDHFV-UHFFFAOYSA-N
MW336.34 g/mol
LogP2.83
Rot. Bonds4

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

2-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylic acid (PubChem CID 135354471) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylic acid
PubChem CID135354471
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Name2-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylic acid
SMILESCC1(C)Cc2cc([N+](=O)[O-])c(OCC3CCCN3C(=O)O)cc2O1
InChIInChI=1S/C16H20N2O6/c1-16(2)8-10-6-12(18(21)22)14(7-13(10)24-16)23-9-11-4-3-5-17(11)15(19)20/h6-7,11H,3-5,8-9H2,1-2H3,(H,19,20)
InChIKeyICIBDKACUKDHFV-UHFFFAOYSA-N
XLogP2.83
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.83
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 2-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylic acid (CID 135354471) is 2-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylic acid is CC1(C)Cc2cc([N+](=O)[O-])c(OCC3CCCN3C(=O)O)cc2O1.
What is the InChIKey of 2-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylic acid?
The InChIKey is ICIBDKACUKDHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O6/c1-16(2)8-10-6-12(18(21)22)14(7-13(10)24-16)23-9-11-4-3-5-17(11)15(19)20/h6-7,11H,3-5,8-9H2,1-2H3,(H,19,20).
What are the key properties of 2-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylic acid?
2-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 336.34 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 135354471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).