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

C20H28N2O5 — CID 129298393

IUPACtert-butyl (2R)-2-[(2,2-dimethyl-5-nitroso-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1COc1cc2c(cc1N=O)CC(C)(C)O2
InChIInChI=1S/C20H28N2O5/c1-19(2,3)27-18(23)22-8-6-7-14(22)12-25-17-10-16-13(9-15(17)21-24)11-20(4,5)26-16/h9-10,14H,6-8,11-12H2,1-5H3/t14-/m1/s1
InChIKeyWZLPEFNOHLHSPZ-CQSZACIVSA-N
MW376.45 g/mol
LogP4.58
Rot. Bonds4

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

tert-butyl (2R)-2-[(2,2-dimethyl-5-nitroso-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 129298393) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(2,2-dimethyl-5-nitroso-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(2,2-dimethyl-5-nitroso-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylate
PubChem CID129298393
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Nametert-butyl (2R)-2-[(2,2-dimethyl-5-nitroso-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1COc1cc2c(cc1N=O)CC(C)(C)O2
InChIInChI=1S/C20H28N2O5/c1-19(2,3)27-18(23)22-8-6-7-14(22)12-25-17-10-16-13(9-15(17)21-24)11-20(4,5)26-16/h9-10,14H,6-8,11-12H2,1-5H3/t14-/m1/s1
InChIKeyWZLPEFNOHLHSPZ-CQSZACIVSA-N
XLogP4.58
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(2,2-dimethyl-5-nitroso-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(2,2-dimethyl-5-nitroso-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylate (CID 129298393) is tert-butyl (2R)-2-[(2,2-dimethyl-5-nitroso-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(2,2-dimethyl-5-nitroso-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(2,2-dimethyl-5-nitroso-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1COc1cc2c(cc1N=O)CC(C)(C)O2.
What is the InChIKey of tert-butyl (2R)-2-[(2,2-dimethyl-5-nitroso-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is WZLPEFNOHLHSPZ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-19(2,3)27-18(23)22-8-6-7-14(22)12-25-17-10-16-13(9-15(17)21-24)11-20(4,5)26-16/h9-10,14H,6-8,11-12H2,1-5H3/t14-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(2,2-dimethyl-5-nitroso-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[(2,2-dimethyl-5-nitroso-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 376.45 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(2,2-dimethyl-5-nitroso-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 129298393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).