[(1R,2R,3E,7S,11E,13S)-7-methyl-5-oxo-6-azabicyclo[11.3.0]hexadeca-3,11-dien-2-yl] acetate

C18H27NO3 — CID 45029412

IUPAC[(1R,2R,3E,7S,11E,13S)-7-methyl-5-oxo-6-azabicyclo[11.3.0]hexadeca-3,11-dien-2-yl] acetate
SMILESCC(=O)O[C@@H]1/C=C/C(=O)N[C@@H](C)CCC/C=C/[C@@H]2CCC[C@H]21
InChIInChI=1S/C18H27NO3/c1-13-7-4-3-5-8-15-9-6-10-16(15)17(22-14(2)20)11-12-18(21)19-13/h5,8,11-13,15-17H,3-4,6-7,9-10H2,1-2H3,(H,19,21)/b8-5+,12-11+/t13-,15+,16+,17+/m0/s1
InChIKeyUBGDUCDYMPZMNF-BIAMMYCVSA-N
MW305.42 g/mol
LogP3.14
Rot. Bonds1

About [(1R,2R,3E,7S,11E,13S)-7-methyl-5-oxo-6-azabicyclo[11.3.0]hexadeca-3,11-dien-2-yl] acetate

[(1R,2R,3E,7S,11E,13S)-7-methyl-5-oxo-6-azabicyclo[11.3.0]hexadeca-3,11-dien-2-yl] acetate (PubChem CID 45029412) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is [(1R,2R,3E,7S,11E,13S)-7-methyl-5-oxo-6-azabicyclo[11.3.0]hexadeca-3,11-dien-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3E,7S,11E,13S)-7-methyl-5-oxo-6-azabicyclo[11.3.0]hexadeca-3,11-dien-2-yl] acetate
PubChem CID45029412
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name[(1R,2R,3E,7S,11E,13S)-7-methyl-5-oxo-6-azabicyclo[11.3.0]hexadeca-3,11-dien-2-yl] acetate
SMILESCC(=O)O[C@@H]1/C=C/C(=O)N[C@@H](C)CCC/C=C/[C@@H]2CCC[C@H]21
InChIInChI=1S/C18H27NO3/c1-13-7-4-3-5-8-15-9-6-10-16(15)17(22-14(2)20)11-12-18(21)19-13/h5,8,11-13,15-17H,3-4,6-7,9-10H2,1-2H3,(H,19,21)/b8-5+,12-11+/t13-,15+,16+,17+/m0/s1
InChIKeyUBGDUCDYMPZMNF-BIAMMYCVSA-N
XLogP3.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3E,7S,11E,13S)-7-methyl-5-oxo-6-azabicyclo[11.3.0]hexadeca-3,11-dien-2-yl] acetate?
The IUPAC name of [(1R,2R,3E,7S,11E,13S)-7-methyl-5-oxo-6-azabicyclo[11.3.0]hexadeca-3,11-dien-2-yl] acetate (CID 45029412) is [(1R,2R,3E,7S,11E,13S)-7-methyl-5-oxo-6-azabicyclo[11.3.0]hexadeca-3,11-dien-2-yl] acetate.
What is the SMILES notation for [(1R,2R,3E,7S,11E,13S)-7-methyl-5-oxo-6-azabicyclo[11.3.0]hexadeca-3,11-dien-2-yl] acetate?
The canonical SMILES for [(1R,2R,3E,7S,11E,13S)-7-methyl-5-oxo-6-azabicyclo[11.3.0]hexadeca-3,11-dien-2-yl] acetate is CC(=O)O[C@@H]1/C=C/C(=O)N[C@@H](C)CCC/C=C/[C@@H]2CCC[C@H]21.
What is the InChIKey of [(1R,2R,3E,7S,11E,13S)-7-methyl-5-oxo-6-azabicyclo[11.3.0]hexadeca-3,11-dien-2-yl] acetate?
The InChIKey is UBGDUCDYMPZMNF-BIAMMYCVSA-N. The full InChI is InChI=1S/C18H27NO3/c1-13-7-4-3-5-8-15-9-6-10-16(15)17(22-14(2)20)11-12-18(21)19-13/h5,8,11-13,15-17H,3-4,6-7,9-10H2,1-2H3,(H,19,21)/b8-5+,12-11+/t13-,15+,16+,17+/m0/s1.
What are the key properties of [(1R,2R,3E,7S,11E,13S)-7-methyl-5-oxo-6-azabicyclo[11.3.0]hexadeca-3,11-dien-2-yl] acetate?
[(1R,2R,3E,7S,11E,13S)-7-methyl-5-oxo-6-azabicyclo[11.3.0]hexadeca-3,11-dien-2-yl] acetate has a molecular weight of 305.42 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3E,7S,11E,13S)-7-methyl-5-oxo-6-azabicyclo[11.3.0]hexadeca-3,11-dien-2-yl] acetate is sourced from PubChem (CID 45029412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).