methyl (1R,5R,7R)-3-benzyl-2-sulfanylidene-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate

C14H15NO4S — CID 11403618

IUPACmethyl (1R,5R,7R)-3-benzyl-2-sulfanylidene-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
SMILESCOC(=O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=S)[C@@H]1O2
InChIInChI=1S/C14H15NO4S/c1-17-14(16)12-11-13(20)15(8-10(18-11)19-12)7-9-5-3-2-4-6-9/h2-6,10-12H,7-8H2,1H3/t10-,11+,12+/m0/s1
InChIKeyLEJHSTILMWKNGC-QJPTWQEYSA-N
MW293.34 g/mol
LogP1.11
Rot. Bonds3

About methyl (1R,5R,7R)-3-benzyl-2-sulfanylidene-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate

methyl (1R,5R,7R)-3-benzyl-2-sulfanylidene-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate (PubChem CID 11403618) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is methyl (1R,5R,7R)-3-benzyl-2-sulfanylidene-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R,7R)-3-benzyl-2-sulfanylidene-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
PubChem CID11403618
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Namemethyl (1R,5R,7R)-3-benzyl-2-sulfanylidene-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
SMILESCOC(=O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=S)[C@@H]1O2
InChIInChI=1S/C14H15NO4S/c1-17-14(16)12-11-13(20)15(8-10(18-11)19-12)7-9-5-3-2-4-6-9/h2-6,10-12H,7-8H2,1H3/t10-,11+,12+/m0/s1
InChIKeyLEJHSTILMWKNGC-QJPTWQEYSA-N
XLogP1.11
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5R,7R)-3-benzyl-2-sulfanylidene-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?
The IUPAC name of methyl (1R,5R,7R)-3-benzyl-2-sulfanylidene-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate (CID 11403618) is methyl (1R,5R,7R)-3-benzyl-2-sulfanylidene-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate.
What is the SMILES notation for methyl (1R,5R,7R)-3-benzyl-2-sulfanylidene-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?
The canonical SMILES for methyl (1R,5R,7R)-3-benzyl-2-sulfanylidene-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate is COC(=O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=S)[C@@H]1O2.
What is the InChIKey of methyl (1R,5R,7R)-3-benzyl-2-sulfanylidene-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?
The InChIKey is LEJHSTILMWKNGC-QJPTWQEYSA-N. The full InChI is InChI=1S/C14H15NO4S/c1-17-14(16)12-11-13(20)15(8-10(18-11)19-12)7-9-5-3-2-4-6-9/h2-6,10-12H,7-8H2,1H3/t10-,11+,12+/m0/s1.
What are the key properties of methyl (1R,5R,7R)-3-benzyl-2-sulfanylidene-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate?
methyl (1R,5R,7R)-3-benzyl-2-sulfanylidene-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate has a molecular weight of 293.34 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R,7R)-3-benzyl-2-sulfanylidene-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate is sourced from PubChem (CID 11403618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).