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

C19H26N2O6 — CID 129298531

IUPACtert-butyl (3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Oc2cc3c(cc2[N+](=O)[O-])CC(C)(C)O3)C1
InChIInChI=1S/C19H26N2O6/c1-18(2,3)27-17(22)20-7-6-13(11-20)25-16-9-15-12(8-14(16)21(23)24)10-19(4,5)26-15/h8-9,13H,6-7,10-11H2,1-5H3/t13-/m1/s1
InChIKeyNLMVPWFQNNICPA-CYBMUJFWSA-N
MW378.43 g/mol
LogP3.70
Rot. Bonds3

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

tert-butyl (3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylate (PubChem CID 129298531) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylate
PubChem CID129298531
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Nametert-butyl (3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Oc2cc3c(cc2[N+](=O)[O-])CC(C)(C)O3)C1
InChIInChI=1S/C19H26N2O6/c1-18(2,3)27-17(22)20-7-6-13(11-20)25-16-9-15-12(8-14(16)21(23)24)10-19(4,5)26-15/h8-9,13H,6-7,10-11H2,1-5H3/t13-/m1/s1
InChIKeyNLMVPWFQNNICPA-CYBMUJFWSA-N
XLogP3.70
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.70
H-Bond Donors ≤ 50
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 tert-butyl (3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylate (CID 129298531) is tert-butyl (3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](Oc2cc3c(cc2[N+](=O)[O-])CC(C)(C)O3)C1.
What is the InChIKey of tert-butyl (3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylate?
The InChIKey is NLMVPWFQNNICPA-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H26N2O6/c1-18(2,3)27-17(22)20-7-6-13(11-20)25-16-9-15-12(8-14(16)21(23)24)10-19(4,5)26-15/h8-9,13H,6-7,10-11H2,1-5H3/t13-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylate has a molecular weight of 378.43 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 129298531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).