methyl (1S,2R,5S)-3-(3-methoxythiophene-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate

C13H15NO4S — CID 98154061

IUPACmethyl (1S,2R,5S)-3-(3-methoxythiophene-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2C[C@@H]2CN1C(=O)c1sccc1OC
InChIInChI=1S/C13H15NO4S/c1-17-9-3-4-19-11(9)12(15)14-6-7-5-8(7)10(14)13(16)18-2/h3-4,7-8,10H,5-6H2,1-2H3/t7-,8+,10-/m1/s1
InChIKeyFGNXISLFYSGLQD-KHQFGBGNSA-N
MW281.33 g/mol
LogP1.39
Rot. Bonds3

About methyl (1S,2R,5S)-3-(3-methoxythiophene-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate

methyl (1S,2R,5S)-3-(3-methoxythiophene-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 98154061) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is methyl (1S,2R,5S)-3-(3-methoxythiophene-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,5S)-3-(3-methoxythiophene-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID98154061
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Namemethyl (1S,2R,5S)-3-(3-methoxythiophene-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2C[C@@H]2CN1C(=O)c1sccc1OC
InChIInChI=1S/C13H15NO4S/c1-17-9-3-4-19-11(9)12(15)14-6-7-5-8(7)10(14)13(16)18-2/h3-4,7-8,10H,5-6H2,1-2H3/t7-,8+,10-/m1/s1
InChIKeyFGNXISLFYSGLQD-KHQFGBGNSA-N
XLogP1.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1S,2R,5S)-3-(3-methoxythiophene-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,5S)-3-(3-methoxythiophene-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of methyl (1S,2R,5S)-3-(3-methoxythiophene-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate (CID 98154061) is methyl (1S,2R,5S)-3-(3-methoxythiophene-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for methyl (1S,2R,5S)-3-(3-methoxythiophene-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for methyl (1S,2R,5S)-3-(3-methoxythiophene-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate is COC(=O)[C@H]1[C@H]2C[C@@H]2CN1C(=O)c1sccc1OC.
What is the InChIKey of methyl (1S,2R,5S)-3-(3-methoxythiophene-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is FGNXISLFYSGLQD-KHQFGBGNSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-17-9-3-4-19-11(9)12(15)14-6-7-5-8(7)10(14)13(16)18-2/h3-4,7-8,10H,5-6H2,1-2H3/t7-,8+,10-/m1/s1.
What are the key properties of methyl (1S,2R,5S)-3-(3-methoxythiophene-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate?
methyl (1S,2R,5S)-3-(3-methoxythiophene-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 281.33 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,5S)-3-(3-methoxythiophene-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 98154061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).