oxan-4-yl 3-(disulfanyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C11H18N2O3S2 — CID 139313680

IUPACoxan-4-yl 3-(disulfanyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESO=C(OC1CCOCC1)N1C2CC1CN(SS)C2
InChIInChI=1S/C11H18N2O3S2/c14-11(16-10-1-3-15-4-2-10)13-8-5-9(13)7-12(6-8)18-17/h8-10,17H,1-7H2
InChIKeyAMWGWEOAACSOEY-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.55
Rot. Bonds2

About oxan-4-yl 3-(disulfanyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

oxan-4-yl 3-(disulfanyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 139313680) has the molecular formula C11H18N2O3S2 and a molecular weight of 290.41 g/mol. Its IUPAC name is oxan-4-yl 3-(disulfanyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

Compound Nameoxan-4-yl 3-(disulfanyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID139313680
Molecular FormulaC11H18N2O3S2
Molecular Weight290.41 g/mol
Exact Mass290.08
IUPAC Nameoxan-4-yl 3-(disulfanyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESO=C(OC1CCOCC1)N1C2CC1CN(SS)C2
InChIInChI=1S/C11H18N2O3S2/c14-11(16-10-1-3-15-4-2-10)13-8-5-9(13)7-12(6-8)18-17/h8-10,17H,1-7H2
InChIKeyAMWGWEOAACSOEY-UHFFFAOYSA-N
XLogP1.55
TPSA42.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 3-(disulfanyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The IUPAC name of oxan-4-yl 3-(disulfanyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 139313680) is oxan-4-yl 3-(disulfanyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.
What is the SMILES notation for oxan-4-yl 3-(disulfanyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The canonical SMILES for oxan-4-yl 3-(disulfanyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is O=C(OC1CCOCC1)N1C2CC1CN(SS)C2.
What is the InChIKey of oxan-4-yl 3-(disulfanyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is AMWGWEOAACSOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S2/c14-11(16-10-1-3-15-4-2-10)13-8-5-9(13)7-12(6-8)18-17/h8-10,17H,1-7H2.
What are the key properties of oxan-4-yl 3-(disulfanyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
oxan-4-yl 3-(disulfanyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 290.41 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 3-(disulfanyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 139313680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).