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

C20H28N2O6 — CID 140929453

IUPACtert-butyl (2R)-2-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1COc1cc2c(cc1[N+](=O)[O-])CC(C)(C)O2
InChIInChI=1S/C20H28N2O6/c1-19(2,3)28-18(23)21-8-6-7-14(21)12-26-17-10-16-13(9-15(17)22(24)25)11-20(4,5)27-16/h9-10,14H,6-8,11-12H2,1-5H3/t14-/m1/s1
InChIKeyDHSCJOXVCIXDEO-CQSZACIVSA-N
MW392.45 g/mol
LogP4.09
Rot. Bonds4

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

tert-butyl (2R)-2-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 140929453) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylate
PubChem CID140929453
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Nametert-butyl (2R)-2-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1COc1cc2c(cc1[N+](=O)[O-])CC(C)(C)O2
InChIInChI=1S/C20H28N2O6/c1-19(2,3)28-18(23)21-8-6-7-14(21)12-26-17-10-16-13(9-15(17)22(24)25)11-20(4,5)27-16/h9-10,14H,6-8,11-12H2,1-5H3/t14-/m1/s1
InChIKeyDHSCJOXVCIXDEO-CQSZACIVSA-N
XLogP4.09
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 54.09
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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Related Compounds

tert-butyl (2S)-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 86614206
tert-butyl 3-amino-4-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylate
CID 137368278
tert-butyl (2S)-2-[(5-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 97172835
tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-nitrophenoxy)methyl]pyrrolidine-1-carboxylate
CID 162029608
tert-butyl 2-[(2-cyano-3-nitrophenoxy)methyl]piperidine-1-carboxylate
CID 86714300
tert-butyl (2S)-2-[(5-nitro-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 97173566
tert-butyl (2S)-2-[(5-amino-6-methyl-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;6-chloro-2-methyl-3-nitropyridine
CID 160549892
tert-butyl (2R)-2-[(4-methoxy-3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 156848354
tert-butyl 2-[(4-methoxy-3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 156848784
tert-butyl 2-[[2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 57374678
tert-butyl (2R)-2-[(4-nitrophenoxy)carbonyloxymethyl]piperidine-1-carboxylate
CID 146225322
tert-butyl (2S)-2-[(6-nitro-1H-benzimidazol-2-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97172855

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylate (CID 140929453) is tert-butyl (2R)-2-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1COc1cc2c(cc1[N+](=O)[O-])CC(C)(C)O2.
What is the InChIKey of tert-butyl (2R)-2-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is DHSCJOXVCIXDEO-CQSZACIVSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-19(2,3)28-18(23)21-8-6-7-14(21)12-26-17-10-16-13(9-15(17)22(24)25)11-20(4,5)27-16/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-nitro-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 392.45 g/mol, XLogP of 4.09, 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-nitro-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 140929453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).