(E)-[tert-butyl(methyl)amino]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyimino-oxidoazanium

C14H28N4O4 — CID 57330716

IUPAC(E)-[tert-butyl(methyl)amino]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyimino-oxidoazanium
SMILESCN(/[N+]([O-])=N\O[C@@H]1CCN(C(=O)OC(C)(C)C)C1)C(C)(C)C
InChIInChI=1S/C14H28N4O4/c1-13(2,3)16(7)18(20)15-22-11-8-9-17(10-11)12(19)21-14(4,5)6/h11H,8-10H2,1-7H3/b18-15+/t11-/m1/s1
InChIKeyBFSUTJVGPXYCFR-AFMLGWFNSA-N
MW316.40 g/mol
LogP2.54
Rot. Bonds3

About (E)-[tert-butyl(methyl)amino]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyimino-oxidoazanium

(E)-[tert-butyl(methyl)amino]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyimino-oxidoazanium (PubChem CID 57330716) has the molecular formula C14H28N4O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is (E)-[tert-butyl(methyl)amino]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyimino-oxidoazanium.

Molecular Properties

Compound Name(E)-[tert-butyl(methyl)amino]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyimino-oxidoazanium
PubChem CID57330716
Molecular FormulaC14H28N4O4
Molecular Weight316.40 g/mol
Exact Mass316.21
IUPAC Name(E)-[tert-butyl(methyl)amino]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyimino-oxidoazanium
SMILESCN(/[N+]([O-])=N\O[C@@H]1CCN(C(=O)OC(C)(C)C)C1)C(C)(C)C
InChIInChI=1S/C14H28N4O4/c1-13(2,3)16(7)18(20)15-22-11-8-9-17(10-11)12(19)21-14(4,5)6/h11H,8-10H2,1-7H3/b18-15+/t11-/m1/s1
InChIKeyBFSUTJVGPXYCFR-AFMLGWFNSA-N
XLogP2.54
TPSA80.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(E)-[(3R)-1-acetylpyrrolidin-3-yl]oxyimino-[tert-butyl(methyl)amino]-oxidoazanium
CID 57331120
tert-butyl (3R)-3-hydroperoxypyrrolidine-1-carboxylate
CID 146427923
(Z)-[tert-butyl(methyl)amino]-[(3R)-1-[(3-isocyanophenyl)carbamoyl]pyrrolidin-3-yl]oxyimino-oxidoazanium
CID 140620091
tert-butyl (3R)-3-acetyloxypyrrolidine-1-carboxylate
CID 13466617
tert-butyl (3R)-3-carbonochloridoyloxypyrrolidine-1-carboxylate
CID 124584355
tert-butyl 3-methoxypyrrolidine-1-carboxylate;methanol;molecular hydrogen
CID 172596059
tert-butyl (3S)-3-nitropyrrolidine-1-carboxylate
CID 86330645
tert-butyl 3-(methylideneamino)oxypiperidine-1-carboxylate
CID 88575354
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-2-oxoacetic acid
CID 154710918
tert-butyl (3S)-3-(iodomethoxy)pyrrolidine-1-carboxylate
CID 143226936
(Z)-[tert-butyl(methyl)amino]-(4,4-difluorocyclohexyl)oxyimino-oxidoazanium
CID 70675506
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240

Frequently Asked Questions

What is the IUPAC name of (E)-[tert-butyl(methyl)amino]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyimino-oxidoazanium?
The IUPAC name of (E)-[tert-butyl(methyl)amino]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyimino-oxidoazanium (CID 57330716) is (E)-[tert-butyl(methyl)amino]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyimino-oxidoazanium.
What is the SMILES notation for (E)-[tert-butyl(methyl)amino]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyimino-oxidoazanium?
The canonical SMILES for (E)-[tert-butyl(methyl)amino]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyimino-oxidoazanium is CN(/[N+]([O-])=N\O[C@@H]1CCN(C(=O)OC(C)(C)C)C1)C(C)(C)C.
What is the InChIKey of (E)-[tert-butyl(methyl)amino]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyimino-oxidoazanium?
The InChIKey is BFSUTJVGPXYCFR-AFMLGWFNSA-N. The full InChI is InChI=1S/C14H28N4O4/c1-13(2,3)16(7)18(20)15-22-11-8-9-17(10-11)12(19)21-14(4,5)6/h11H,8-10H2,1-7H3/b18-15+/t11-/m1/s1.
What are the key properties of (E)-[tert-butyl(methyl)amino]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyimino-oxidoazanium?
(E)-[tert-butyl(methyl)amino]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyimino-oxidoazanium has a molecular weight of 316.40 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[tert-butyl(methyl)amino]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyimino-oxidoazanium is sourced from PubChem (CID 57330716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).