methyl (1S,5R)-3-(4-methyl-2-oxo-6-piperidin-3-ylpyran-3-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate

C19H24N2O5 — CID 170511437

IUPACmethyl (1S,5R)-3-(4-methyl-2-oxo-6-piperidin-3-ylpyran-3-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)C1[C@H]2CN(C(=O)c3c(C)cc(C4CCCNC4)oc3=O)C[C@@H]12
InChIInChI=1S/C19H24N2O5/c1-10-6-14(11-4-3-5-20-7-11)26-19(24)15(10)17(22)21-8-12-13(9-21)16(12)18(23)25-2/h6,11-13,16,20H,3-5,7-9H2,1-2H3/t11?,12-,13+,16?
InChIKeyYWPUCSGNUYNMJY-DTYGANPWSA-N
MW360.41 g/mol
LogP0.91
Rot. Bonds3

About methyl (1S,5R)-3-(4-methyl-2-oxo-6-piperidin-3-ylpyran-3-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate

methyl (1S,5R)-3-(4-methyl-2-oxo-6-piperidin-3-ylpyran-3-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 170511437) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is methyl (1S,5R)-3-(4-methyl-2-oxo-6-piperidin-3-ylpyran-3-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R)-3-(4-methyl-2-oxo-6-piperidin-3-ylpyran-3-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID170511437
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Namemethyl (1S,5R)-3-(4-methyl-2-oxo-6-piperidin-3-ylpyran-3-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)C1[C@H]2CN(C(=O)c3c(C)cc(C4CCCNC4)oc3=O)C[C@@H]12
InChIInChI=1S/C19H24N2O5/c1-10-6-14(11-4-3-5-20-7-11)26-19(24)15(10)17(22)21-8-12-13(9-21)16(12)18(23)25-2/h6,11-13,16,20H,3-5,7-9H2,1-2H3/t11?,12-,13+,16?
InChIKeyYWPUCSGNUYNMJY-DTYGANPWSA-N
XLogP0.91
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R)-3-(4-methyl-2-oxo-6-piperidin-3-ylpyran-3-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of methyl (1S,5R)-3-(4-methyl-2-oxo-6-piperidin-3-ylpyran-3-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate (CID 170511437) is methyl (1S,5R)-3-(4-methyl-2-oxo-6-piperidin-3-ylpyran-3-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for methyl (1S,5R)-3-(4-methyl-2-oxo-6-piperidin-3-ylpyran-3-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for methyl (1S,5R)-3-(4-methyl-2-oxo-6-piperidin-3-ylpyran-3-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate is COC(=O)C1[C@H]2CN(C(=O)c3c(C)cc(C4CCCNC4)oc3=O)C[C@@H]12.
What is the InChIKey of methyl (1S,5R)-3-(4-methyl-2-oxo-6-piperidin-3-ylpyran-3-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is YWPUCSGNUYNMJY-DTYGANPWSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-10-6-14(11-4-3-5-20-7-11)26-19(24)15(10)17(22)21-8-12-13(9-21)16(12)18(23)25-2/h6,11-13,16,20H,3-5,7-9H2,1-2H3/t11?,12-,13+,16?.
What are the key properties of methyl (1S,5R)-3-(4-methyl-2-oxo-6-piperidin-3-ylpyran-3-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate?
methyl (1S,5R)-3-(4-methyl-2-oxo-6-piperidin-3-ylpyran-3-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 360.41 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R)-3-(4-methyl-2-oxo-6-piperidin-3-ylpyran-3-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 170511437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).