ethyl 2-[(2S,4R)-9-carbamoyl-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate

C14H19N3O5 — CID 118905481

IUPACethyl 2-[(2S,4R)-9-carbamoyl-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate
SMILESCCOC(=O)Cn1nc(C(N)=O)c2c1C(OCOC)[C@@H]1C[C@H]21
InChIInChI=1S/C14H19N3O5/c1-3-21-9(18)5-17-12-10(11(16-17)14(15)19)7-4-8(7)13(12)22-6-20-2/h7-8,13H,3-6H2,1-2H3,(H2,15,19)/t7-,8+,13?/m0/s1
InChIKeyZJZREZVWBZCNSI-IBTRTHPESA-N
MW309.32 g/mol
LogP0.32
Rot. Bonds7

About ethyl 2-[(2S,4R)-9-carbamoyl-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate

ethyl 2-[(2S,4R)-9-carbamoyl-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate (PubChem CID 118905481) has the molecular formula C14H19N3O5 and a molecular weight of 309.32 g/mol. Its IUPAC name is ethyl 2-[(2S,4R)-9-carbamoyl-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,4R)-9-carbamoyl-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate
PubChem CID118905481
Molecular FormulaC14H19N3O5
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Nameethyl 2-[(2S,4R)-9-carbamoyl-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate
SMILESCCOC(=O)Cn1nc(C(N)=O)c2c1C(OCOC)[C@@H]1C[C@H]21
InChIInChI=1S/C14H19N3O5/c1-3-21-9(18)5-17-12-10(11(16-17)14(15)19)7-4-8(7)13(12)22-6-20-2/h7-8,13H,3-6H2,1-2H3,(H2,15,19)/t7-,8+,13?/m0/s1
InChIKeyZJZREZVWBZCNSI-IBTRTHPESA-N
XLogP0.32
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,4R)-9-carbamoyl-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate?
The IUPAC name of ethyl 2-[(2S,4R)-9-carbamoyl-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate (CID 118905481) is ethyl 2-[(2S,4R)-9-carbamoyl-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,4R)-9-carbamoyl-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,4R)-9-carbamoyl-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate is CCOC(=O)Cn1nc(C(N)=O)c2c1C(OCOC)[C@@H]1C[C@H]21.
What is the InChIKey of ethyl 2-[(2S,4R)-9-carbamoyl-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate?
The InChIKey is ZJZREZVWBZCNSI-IBTRTHPESA-N. The full InChI is InChI=1S/C14H19N3O5/c1-3-21-9(18)5-17-12-10(11(16-17)14(15)19)7-4-8(7)13(12)22-6-20-2/h7-8,13H,3-6H2,1-2H3,(H2,15,19)/t7-,8+,13?/m0/s1.
What are the key properties of ethyl 2-[(2S,4R)-9-carbamoyl-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate?
ethyl 2-[(2S,4R)-9-carbamoyl-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate has a molecular weight of 309.32 g/mol, XLogP of 0.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,4R)-9-carbamoyl-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate is sourced from PubChem (CID 118905481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).