2-[(3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidin-1-yl]acetamide

C16H21N3O5 — CID 129284292

IUPAC2-[(3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidin-1-yl]acetamide
SMILESCC1(C)Cc2cc([N+](=O)[O-])c(O[C@@H]3CCN(CC(N)=O)C3)cc2O1
InChIInChI=1S/C16H21N3O5/c1-16(2)7-10-5-12(19(21)22)14(6-13(10)24-16)23-11-3-4-18(8-11)9-15(17)20/h5-6,11H,3-4,7-9H2,1-2H3,(H2,17,20)/t11-/m1/s1
InChIKeyOYIBISYZGRBCET-LLVKDONJSA-N
MW335.36 g/mol
LogP1.25
Rot. Bonds5

About 2-[(3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidin-1-yl]acetamide

2-[(3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidin-1-yl]acetamide (PubChem CID 129284292) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-[(3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[(3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidin-1-yl]acetamide
PubChem CID129284292
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Name2-[(3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidin-1-yl]acetamide
SMILESCC1(C)Cc2cc([N+](=O)[O-])c(O[C@@H]3CCN(CC(N)=O)C3)cc2O1
InChIInChI=1S/C16H21N3O5/c1-16(2)7-10-5-12(19(21)22)14(6-13(10)24-16)23-11-3-4-18(8-11)9-15(17)20/h5-6,11H,3-4,7-9H2,1-2H3,(H2,17,20)/t11-/m1/s1
InChIKeyOYIBISYZGRBCET-LLVKDONJSA-N
XLogP1.25
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.25
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidin-1-yl]acetamide?
The IUPAC name of 2-[(3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidin-1-yl]acetamide (CID 129284292) is 2-[(3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidin-1-yl]acetamide.
What is the SMILES notation for 2-[(3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidin-1-yl]acetamide?
The canonical SMILES for 2-[(3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidin-1-yl]acetamide is CC1(C)Cc2cc([N+](=O)[O-])c(O[C@@H]3CCN(CC(N)=O)C3)cc2O1.
What is the InChIKey of 2-[(3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidin-1-yl]acetamide?
The InChIKey is OYIBISYZGRBCET-LLVKDONJSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-16(2)7-10-5-12(19(21)22)14(6-13(10)24-16)23-11-3-4-18(8-11)9-15(17)20/h5-6,11H,3-4,7-9H2,1-2H3,(H2,17,20)/t11-/m1/s1.
What are the key properties of 2-[(3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidin-1-yl]acetamide?
2-[(3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidin-1-yl]acetamide has a molecular weight of 335.36 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 129284292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).