[(6R,7S,8R)-8-methoxy-3-methyl-4-methylidene-9-oxo-1-azabicyclo[5.2.0]non-2-en-6-yl] acetate

C13H17NO4 — CID 11184290

IUPAC[(6R,7S,8R)-8-methoxy-3-methyl-4-methylidene-9-oxo-1-azabicyclo[5.2.0]non-2-en-6-yl] acetate
SMILESC=C1C[C@@H](OC(C)=O)[C@H]2[C@@H](OC)C(=O)N2C=C1C
InChIInChI=1S/C13H17NO4/c1-7-5-10(18-9(3)15)11-12(17-4)13(16)14(11)6-8(7)2/h6,10-12H,1,5H2,2-4H3/t10-,11+,12-/m1/s1
InChIKeyLWODJCWNYUXPAN-GRYCIOLGSA-N
MW251.28 g/mol
LogP1.01
Rot. Bonds2

About [(6R,7S,8R)-8-methoxy-3-methyl-4-methylidene-9-oxo-1-azabicyclo[5.2.0]non-2-en-6-yl] acetate

[(6R,7S,8R)-8-methoxy-3-methyl-4-methylidene-9-oxo-1-azabicyclo[5.2.0]non-2-en-6-yl] acetate (PubChem CID 11184290) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is [(6R,7S,8R)-8-methoxy-3-methyl-4-methylidene-9-oxo-1-azabicyclo[5.2.0]non-2-en-6-yl] acetate.

Molecular Properties

Compound Name[(6R,7S,8R)-8-methoxy-3-methyl-4-methylidene-9-oxo-1-azabicyclo[5.2.0]non-2-en-6-yl] acetate
PubChem CID11184290
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name[(6R,7S,8R)-8-methoxy-3-methyl-4-methylidene-9-oxo-1-azabicyclo[5.2.0]non-2-en-6-yl] acetate
SMILESC=C1C[C@@H](OC(C)=O)[C@H]2[C@@H](OC)C(=O)N2C=C1C
InChIInChI=1S/C13H17NO4/c1-7-5-10(18-9(3)15)11-12(17-4)13(16)14(11)6-8(7)2/h6,10-12H,1,5H2,2-4H3/t10-,11+,12-/m1/s1
InChIKeyLWODJCWNYUXPAN-GRYCIOLGSA-N
XLogP1.01
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(6R,7S,8R)-8-methoxy-3-methyl-4-methylidene-9-oxo-1-azabicyclo[5.2.0]non-2-en-6-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

(2-methoxycyclobutyl) acetate
CID 68941344
[(6S)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl] acetate
CID 18600664
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(1R,2R,4E,9S)-4,11,11-trimethyl-8-methylidene-3-oxo-2-bicyclo[7.2.0]undec-4-enyl] acetate
CID 5281514
(8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) acetate
CID 162891935
(1-hydroxy-2,5-dioxopyrrolidin-3-yl) 2-methylprop-2-enoate
CID 139300005
[(1S)-1,6,8-triacetyloxy-7-bromo-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate
CID 67722177
[(3aR,4R,6E,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 99080359
(5-oxo-4-prop-2-enoyl-4-azatetracyclo[7.2.1.02,8.03,6]dodecan-10-yl) acetate
CID 58165611
[(6Z,10Z)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 6436774
[(3aS,4R,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 163036237
[(1R)-2-methoxycyclohexyl] acetate
CID 54050527

Frequently Asked Questions

What is the IUPAC name of [(6R,7S,8R)-8-methoxy-3-methyl-4-methylidene-9-oxo-1-azabicyclo[5.2.0]non-2-en-6-yl] acetate?
The IUPAC name of [(6R,7S,8R)-8-methoxy-3-methyl-4-methylidene-9-oxo-1-azabicyclo[5.2.0]non-2-en-6-yl] acetate (CID 11184290) is [(6R,7S,8R)-8-methoxy-3-methyl-4-methylidene-9-oxo-1-azabicyclo[5.2.0]non-2-en-6-yl] acetate.
What is the SMILES notation for [(6R,7S,8R)-8-methoxy-3-methyl-4-methylidene-9-oxo-1-azabicyclo[5.2.0]non-2-en-6-yl] acetate?
The canonical SMILES for [(6R,7S,8R)-8-methoxy-3-methyl-4-methylidene-9-oxo-1-azabicyclo[5.2.0]non-2-en-6-yl] acetate is C=C1C[C@@H](OC(C)=O)[C@H]2[C@@H](OC)C(=O)N2C=C1C.
What is the InChIKey of [(6R,7S,8R)-8-methoxy-3-methyl-4-methylidene-9-oxo-1-azabicyclo[5.2.0]non-2-en-6-yl] acetate?
The InChIKey is LWODJCWNYUXPAN-GRYCIOLGSA-N. The full InChI is InChI=1S/C13H17NO4/c1-7-5-10(18-9(3)15)11-12(17-4)13(16)14(11)6-8(7)2/h6,10-12H,1,5H2,2-4H3/t10-,11+,12-/m1/s1.
What are the key properties of [(6R,7S,8R)-8-methoxy-3-methyl-4-methylidene-9-oxo-1-azabicyclo[5.2.0]non-2-en-6-yl] acetate?
[(6R,7S,8R)-8-methoxy-3-methyl-4-methylidene-9-oxo-1-azabicyclo[5.2.0]non-2-en-6-yl] acetate has a molecular weight of 251.28 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,7S,8R)-8-methoxy-3-methyl-4-methylidene-9-oxo-1-azabicyclo[5.2.0]non-2-en-6-yl] acetate is sourced from PubChem (CID 11184290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).