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

C16H21NO6 — CID 59749994

IUPACethyl 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
SMILESCCOC(=O)CN1C(=O)C2C(C1=O)C1CC2[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C16H21NO6/c1-4-21-9(18)6-17-14(19)10-7-5-8(11(10)15(17)20)13-12(7)22-16(2,3)23-13/h7-8,10-13H,4-6H2,1-3H3/t7?,8?,10?,11?,12-,13+
InChIKeySOOIAUIDVVLMKN-MQBCROKASA-N
MW323.35 g/mol
LogP0.32
Rot. Bonds3

About 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

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 (PubChem CID 59749994) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID59749994
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Nameethyl 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
SMILESCCOC(=O)CN1C(=O)C2C(C1=O)C1CC2[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C16H21NO6/c1-4-21-9(18)6-17-14(19)10-7-5-8(11(10)15(17)20)13-12(7)22-16(2,3)23-13/h7-8,10-13H,4-6H2,1-3H3/t7?,8?,10?,11?,12-,13+
InChIKeySOOIAUIDVVLMKN-MQBCROKASA-N
XLogP0.32
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3,4-Dimethyl-1-[(4-methyl-4-propyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)methyl]pyrrolidine-2,5-dione
CID 70958173
(2R,6S)-10-(4-hydroxy-2-oxobutyl)-4,4-dimethyl-3,5-dioxa-10-azatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione
CID 71089029
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
(9-Acetyloxy-4-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl) acetate
CID 91901090
[(1R,2S,6S,7S,8R,9S)-9-acetyloxy-4-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate
CID 99806192
[(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
[(1R,2R,6S,7S,8R,9S)-9-acetyloxy-4-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate
CID 124858891
[(1R,2S,6R,7S,8R,9S)-9-acetyloxy-4-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate
CID 124858892

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CN1C(=O)C2C(C1=O)C1CC2[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of 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?
The InChIKey is SOOIAUIDVVLMKN-MQBCROKASA-N. The full InChI is InChI=1S/C16H21NO6/c1-4-21-9(18)6-17-14(19)10-7-5-8(11(10)15(17)20)13-12(7)22-16(2,3)23-13/h7-8,10-13H,4-6H2,1-3H3/t7?,8?,10?,11?,12-,13+.
What are the key properties of 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?
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 has a molecular weight of 323.35 g/mol, XLogP of 0.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59749994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).