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

C14H18N2O4 — CID 129284143

IUPAC(3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine
SMILESCC1(C)Cc2cc([N+](=O)[O-])c(O[C@@H]3CCNC3)cc2O1
InChIInChI=1S/C14H18N2O4/c1-14(2)7-9-5-11(16(17)18)13(6-12(9)20-14)19-10-3-4-15-8-10/h5-6,10,15H,3-4,7-8H2,1-2H3/t10-/m1/s1
InChIKeyZKMXCGHOQWQRHF-SNVBAGLBSA-N
MW278.31 g/mol
LogP2.05
Rot. Bonds3

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

(3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine (PubChem CID 129284143) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is (3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine.

Molecular Properties

Compound Name(3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine
PubChem CID129284143
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name(3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine
SMILESCC1(C)Cc2cc([N+](=O)[O-])c(O[C@@H]3CCNC3)cc2O1
InChIInChI=1S/C14H18N2O4/c1-14(2)7-9-5-11(16(17)18)13(6-12(9)20-14)19-10-3-4-15-8-10/h5-6,10,15H,3-4,7-8H2,1-2H3/t10-/m1/s1
InChIKeyZKMXCGHOQWQRHF-SNVBAGLBSA-N
XLogP2.05
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.05
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'}

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

2,2-dimethyl-5-nitro-6-(2,2,2-trifluoroethoxy)-3H-1-benzofuran
CID 129284485
6-(2,2-difluoroethoxy)spiro[3H-1-benzofuran-2,4'-piperidine]-5-amine
CID 129298396
4-methoxy-2,2-dimethyl-7-nitro-3H-1-benzofuran
CID 22404816
3-(3-Methoxy-4-nitrophenoxy)pyrrolidine
CID 63676879
6-(Chloromethoxy)-5-nitro-2,3-dihydro-1-benzofuran
CID 67768396
5-Methyl-2,4-di(pyrrolidin-3-yloxy)aniline
CID 89794714
3-(5-Cyclopropyloxy-2-methyl-4-nitrophenoxy)-1-methylazetidine
CID 118549615
4-[1-Ethoxy-3-(methylamino)propan-2-yl]oxy-2-methoxy-5-methylaniline
CID 123210797
3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine
CID 129284144
6-methoxy-2,2-dimethyl-5-nitro-3H-1-benzofuran
CID 129284164
2-[(3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidin-1-yl]acetamide
CID 129284292
2-[3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidin-1-yl]acetamide
CID 129284295

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine?
The IUPAC name of (3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine (CID 129284143) is (3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine.
What is the SMILES notation for (3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine?
The canonical SMILES for (3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine is CC1(C)Cc2cc([N+](=O)[O-])c(O[C@@H]3CCNC3)cc2O1.
What is the InChIKey of (3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine?
The InChIKey is ZKMXCGHOQWQRHF-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-14(2)7-9-5-11(16(17)18)13(6-12(9)20-14)19-10-3-4-15-8-10/h5-6,10,15H,3-4,7-8H2,1-2H3/t10-/m1/s1.
What are the key properties of (3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine?
(3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine has a molecular weight of 278.31 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine is sourced from PubChem (CID 129284143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).