[(1R,2R,6R,7S,8R,9S)-9-acetyloxy-4-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate

C14H17NO6 — CID 124858890

IUPAC[(1R,2R,6R,7S,8R,9S)-9-acetyloxy-4-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2C[C@@H]([C@@H]1OC(C)=O)[C@H]1C(=O)N(C)C(=O)[C@H]21
InChIInChI=1S/C14H17NO6/c1-5(16)20-11-7-4-8(12(11)21-6(2)17)10-9(7)13(18)15(3)14(10)19/h7-12H,4H2,1-3H3/t7-,8+,9-,10-,11+,12-/m1/s1
InChIKeySJPJWFVUEGVUKN-IXXAWXHISA-N
MW295.29 g/mol
LogP-0.27
Rot. Bonds2

About [(1R,2R,6R,7S,8R,9S)-9-acetyloxy-4-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate

[(1R,2R,6R,7S,8R,9S)-9-acetyloxy-4-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate (PubChem CID 124858890) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is [(1R,2R,6R,7S,8R,9S)-9-acetyloxy-4-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,6R,7S,8R,9S)-9-acetyloxy-4-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate
PubChem CID124858890
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name[(1R,2R,6R,7S,8R,9S)-9-acetyloxy-4-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2C[C@@H]([C@@H]1OC(C)=O)[C@H]1C(=O)N(C)C(=O)[C@H]21
InChIInChI=1S/C14H17NO6/c1-5(16)20-11-7-4-8(12(11)21-6(2)17)10-9(7)13(18)15(3)14(10)19/h7-12H,4H2,1-3H3/t7-,8+,9-,10-,11+,12-/m1/s1
InChIKeySJPJWFVUEGVUKN-IXXAWXHISA-N
XLogP-0.27
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2R,6R,7S,8R,9S)-9-acetyloxy-4-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate with MolForge

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Related Compounds

(1R,2R,6S,7S,8S,9S)-8,9-dihydroxy-4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 102484573
N,N-Diethyl-6-hydroxy-2-oxohexahydro-3,5-methano-2H-cyclopenta(b)furan-7-carboxamide
CID 23274847
(9-Methoxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl) acetate
CID 57702224
(9-Hydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl) acetate
CID 57702226
4-Methyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 57781547
4-Butyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 58121280
Ethanone;(9-hydroxy-3,5-dioxo-4-azanidatricyclo[5.2.1.02,6]decan-8-yl) acetate;yttrium
CID 58843019
Ethanone;(9-methoxy-3,5-dioxo-4-azanidatricyclo[5.2.1.02,6]decan-8-yl) acetate;yttrium
CID 58843021
ethyl 2-[(2S,6R)-4,4-dimethyl-9,11-dioxo-3,5-dioxa-10-azatetracyclo[5.5.1.02,6.08,12]tridecan-10-yl]acetate
CID 59749994
1-[(4-Methyl-4-propyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)methyl]-3,4-di(propan-2-yl)pyrrolidine-2,5-dione
CID 145627772
Carbanide;(9-methoxy-3,5-dioxo-4-azanidatricyclo[5.2.1.02,6]decan-8-yl) acetate;yttrium
CID 146739791
Carbanide;8-hydroxy-9-methoxy-4-azanidatricyclo[5.2.1.02,6]decane-3,5-dione;yttrium
CID 158984479

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6R,7S,8R,9S)-9-acetyloxy-4-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate?
The IUPAC name of [(1R,2R,6R,7S,8R,9S)-9-acetyloxy-4-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate (CID 124858890) is [(1R,2R,6R,7S,8R,9S)-9-acetyloxy-4-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate.
What is the SMILES notation for [(1R,2R,6R,7S,8R,9S)-9-acetyloxy-4-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate?
The canonical SMILES for [(1R,2R,6R,7S,8R,9S)-9-acetyloxy-4-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate is CC(=O)O[C@@H]1[C@H]2C[C@@H]([C@@H]1OC(C)=O)[C@H]1C(=O)N(C)C(=O)[C@H]21.
What is the InChIKey of [(1R,2R,6R,7S,8R,9S)-9-acetyloxy-4-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate?
The InChIKey is SJPJWFVUEGVUKN-IXXAWXHISA-N. The full InChI is InChI=1S/C14H17NO6/c1-5(16)20-11-7-4-8(12(11)21-6(2)17)10-9(7)13(18)15(3)14(10)19/h7-12H,4H2,1-3H3/t7-,8+,9-,10-,11+,12-/m1/s1.
What are the key properties of [(1R,2R,6R,7S,8R,9S)-9-acetyloxy-4-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate?
[(1R,2R,6R,7S,8R,9S)-9-acetyloxy-4-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate has a molecular weight of 295.29 g/mol, XLogP of -0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6R,7S,8R,9S)-9-acetyloxy-4-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate is sourced from PubChem (CID 124858890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).