tert-butyl (1R,5S)-6-[(E)-C-(4-ethoxy-3,4-dioxobutan-2-yl)-N-hydroxycarbonimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C17H26N2O6 — CID 175855229

IUPACtert-butyl (1R,5S)-6-[(E)-C-(4-ethoxy-3,4-dioxobutan-2-yl)-N-hydroxycarbonimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCOC(=O)C(=O)C(C)/C(=N/O)C1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12
InChIInChI=1S/C17H26N2O6/c1-6-24-15(21)14(20)9(2)13(18-23)12-10-7-19(8-11(10)12)16(22)25-17(3,4)5/h9-12,23H,6-8H2,1-5H3/b18-13-/t9?,10-,11+,12?
InChIKeyWBYTWIKLQOJOSA-HGCLSYLBSA-N
MW354.40 g/mol
LogP1.70
Rot. Bonds5

About tert-butyl (1R,5S)-6-[(E)-C-(4-ethoxy-3,4-dioxobutan-2-yl)-N-hydroxycarbonimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1R,5S)-6-[(E)-C-(4-ethoxy-3,4-dioxobutan-2-yl)-N-hydroxycarbonimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 175855229) has the molecular formula C17H26N2O6 and a molecular weight of 354.40 g/mol. Its IUPAC name is tert-butyl (1R,5S)-6-[(E)-C-(4-ethoxy-3,4-dioxobutan-2-yl)-N-hydroxycarbonimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-6-[(E)-C-(4-ethoxy-3,4-dioxobutan-2-yl)-N-hydroxycarbonimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID175855229
Molecular FormulaC17H26N2O6
Molecular Weight354.40 g/mol
Exact Mass354.18
IUPAC Nametert-butyl (1R,5S)-6-[(E)-C-(4-ethoxy-3,4-dioxobutan-2-yl)-N-hydroxycarbonimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCOC(=O)C(=O)C(C)/C(=N/O)C1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12
InChIInChI=1S/C17H26N2O6/c1-6-24-15(21)14(20)9(2)13(18-23)12-10-7-19(8-11(10)12)16(22)25-17(3,4)5/h9-12,23H,6-8H2,1-5H3/b18-13-/t9?,10-,11+,12?
InChIKeyWBYTWIKLQOJOSA-HGCLSYLBSA-N
XLogP1.70
TPSA105.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl (1R,5S)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 164877871
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CID 107238670
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tert-butyl 6-(3-methoxy-3-oxopropanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-6-[(E)-C-(4-ethoxy-3,4-dioxobutan-2-yl)-N-hydroxycarbonimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-6-[(E)-C-(4-ethoxy-3,4-dioxobutan-2-yl)-N-hydroxycarbonimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 175855229) is tert-butyl (1R,5S)-6-[(E)-C-(4-ethoxy-3,4-dioxobutan-2-yl)-N-hydroxycarbonimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-6-[(E)-C-(4-ethoxy-3,4-dioxobutan-2-yl)-N-hydroxycarbonimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-6-[(E)-C-(4-ethoxy-3,4-dioxobutan-2-yl)-N-hydroxycarbonimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CCOC(=O)C(=O)C(C)/C(=N/O)C1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12.
What is the InChIKey of tert-butyl (1R,5S)-6-[(E)-C-(4-ethoxy-3,4-dioxobutan-2-yl)-N-hydroxycarbonimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is WBYTWIKLQOJOSA-HGCLSYLBSA-N. The full InChI is InChI=1S/C17H26N2O6/c1-6-24-15(21)14(20)9(2)13(18-23)12-10-7-19(8-11(10)12)16(22)25-17(3,4)5/h9-12,23H,6-8H2,1-5H3/b18-13-/t9?,10-,11+,12?.
What are the key properties of tert-butyl (1R,5S)-6-[(E)-C-(4-ethoxy-3,4-dioxobutan-2-yl)-N-hydroxycarbonimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1R,5S)-6-[(E)-C-(4-ethoxy-3,4-dioxobutan-2-yl)-N-hydroxycarbonimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 354.40 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-6-[(E)-C-(4-ethoxy-3,4-dioxobutan-2-yl)-N-hydroxycarbonimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 175855229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).