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

C20H30N2O4 — CID 129298394

IUPACtert-butyl (2R)-2-[(5-amino-2,2-dimethyl-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1COc1cc2c(cc1N)CC(C)(C)O2
InChIInChI=1S/C20H30N2O4/c1-19(2,3)26-18(23)22-8-6-7-14(22)12-24-17-10-16-13(9-15(17)21)11-20(4,5)25-16/h9-10,14H,6-8,11-12,21H2,1-5H3/t14-/m1/s1
InChIKeyKZJRNKVGMPFKOB-CQSZACIVSA-N
MW362.47 g/mol
LogP3.76
Rot. Bonds3

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

tert-butyl (2R)-2-[(5-amino-2,2-dimethyl-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 129298394) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(5-amino-2,2-dimethyl-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(5-amino-2,2-dimethyl-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylate
PubChem CID129298394
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Nametert-butyl (2R)-2-[(5-amino-2,2-dimethyl-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1COc1cc2c(cc1N)CC(C)(C)O2
InChIInChI=1S/C20H30N2O4/c1-19(2,3)26-18(23)22-8-6-7-14(22)12-24-17-10-16-13(9-15(17)21)11-20(4,5)25-16/h9-10,14H,6-8,11-12,21H2,1-5H3/t14-/m1/s1
InChIKeyKZJRNKVGMPFKOB-CQSZACIVSA-N
XLogP3.76
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(5-amino-2,2-dimethyl-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(5-amino-2,2-dimethyl-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylate (CID 129298394) is tert-butyl (2R)-2-[(5-amino-2,2-dimethyl-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(5-amino-2,2-dimethyl-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(5-amino-2,2-dimethyl-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1COc1cc2c(cc1N)CC(C)(C)O2.
What is the InChIKey of tert-butyl (2R)-2-[(5-amino-2,2-dimethyl-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is KZJRNKVGMPFKOB-CQSZACIVSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-19(2,3)26-18(23)22-8-6-7-14(22)12-24-17-10-16-13(9-15(17)21)11-20(4,5)25-16/h9-10,14H,6-8,11-12,21H2,1-5H3/t14-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(5-amino-2,2-dimethyl-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[(5-amino-2,2-dimethyl-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 362.47 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(5-amino-2,2-dimethyl-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 129298394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).