tert-butyl 3-amino-4-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylate

C19H27N3O6 — CID 137368278

IUPACtert-butyl 3-amino-4-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N)C(Oc2cc3c(cc2[N+](=O)[O-])CC(C)(C)O3)C1
InChIInChI=1S/C19H27N3O6/c1-18(2,3)28-17(23)21-9-12(20)16(10-21)26-15-7-14-11(6-13(15)22(24)25)8-19(4,5)27-14/h6-7,12,16H,8-10,20H2,1-5H3
InChIKeyNNBWAZZTNMCMQN-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.63
Rot. Bonds3

About tert-butyl 3-amino-4-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylate

tert-butyl 3-amino-4-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylate (PubChem CID 137368278) has the molecular formula C19H27N3O6 and a molecular weight of 393.44 g/mol. Its IUPAC name is tert-butyl 3-amino-4-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-4-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylate
PubChem CID137368278
Molecular FormulaC19H27N3O6
Molecular Weight393.44 g/mol
Exact Mass393.19
IUPAC Nametert-butyl 3-amino-4-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N)C(Oc2cc3c(cc2[N+](=O)[O-])CC(C)(C)O3)C1
InChIInChI=1S/C19H27N3O6/c1-18(2,3)28-17(23)21-9-12(20)16(10-21)26-15-7-14-11(6-13(15)22(24)25)8-19(4,5)27-14/h6-7,12,16H,8-10,20H2,1-5H3
InChIKeyNNBWAZZTNMCMQN-UHFFFAOYSA-N
XLogP2.63
TPSA117.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-amino-4-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-amino-4-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylate (CID 137368278) is tert-butyl 3-amino-4-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-4-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-amino-4-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(N)C(Oc2cc3c(cc2[N+](=O)[O-])CC(C)(C)O3)C1.
What is the InChIKey of tert-butyl 3-amino-4-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylate?
The InChIKey is NNBWAZZTNMCMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O6/c1-18(2,3)28-17(23)21-9-12(20)16(10-21)26-15-7-14-11(6-13(15)22(24)25)8-19(4,5)27-14/h6-7,12,16H,8-10,20H2,1-5H3.
What are the key properties of tert-butyl 3-amino-4-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylate?
tert-butyl 3-amino-4-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-4-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 137368278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).