About (2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;1-fluoro-4-methylbenzene;(4-methoxy-4-methylpentan-2-yl) propanoate
(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;1-fluoro-4-methylbenzene;(4-methoxy-4-methylpentan-2-yl) propanoate (PubChem CID 145115148) has the molecular formula C27H39FN2O8
and a molecular weight of 538.61 g/mol. Its IUPAC name is (2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;1-fluoro-4-methylbenzene;(4-methoxy-4-methylpentan-2-yl) propanoate.
Molecular Properties
| Compound Name | (2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;1-fluoro-4-methylbenzene;(4-methoxy-4-methylpentan-2-yl) propanoate |
|---|
| PubChem CID | 145115148 |
|---|
| Molecular Formula | C27H39FN2O8 |
|---|
| Molecular Weight | 538.61 g/mol |
|---|
| Exact Mass | 538.27 |
|---|
| IUPAC Name | (2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;1-fluoro-4-methylbenzene;(4-methoxy-4-methylpentan-2-yl) propanoate |
|---|
| SMILES | CCC(=O)OC(C)CC(C)(C)OC.COc1ccnc(C(N)=O)c1OCOC(C)=O.Cc1ccc(F)cc1 |
|---|
| InChI | InChI=1S/C10H12N2O5.C10H20O3.C7H7F/c1-6(13)16-5-17-9-7(15-2)3-4-12-8(9)10(11)14;1-6-9(11)13-8(2)7-10(3,4)12-5;1-6-2-4-7(8)5-3-6/h3-4H,5H2,1-2H3,(H2,11,14);8H,6-7H2,1-5H3;2-5H,1H3 |
|---|
| InChIKey | NAGFBVUOXGEVAP-UHFFFAOYSA-N |
|---|
| XLogP | 4.37 |
|---|
| TPSA | 136.27 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 538.61 |
| LogP ≤ 5 | 4.37 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
|---|
Analyze (2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;1-fluoro-4-methylbenzene;(4-methoxy-4-methylpentan-2-yl) propanoate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of (2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;1-fluoro-4-methylbenzene;(4-methoxy-4-methylpentan-2-yl) propanoate?
The IUPAC name of (2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;1-fluoro-4-methylbenzene;(4-methoxy-4-methylpentan-2-yl) propanoate (CID 145115148) is (2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;1-fluoro-4-methylbenzene;(4-methoxy-4-methylpentan-2-yl) propanoate.
What is the SMILES notation for (2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;1-fluoro-4-methylbenzene;(4-methoxy-4-methylpentan-2-yl) propanoate?
The canonical SMILES for (2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;1-fluoro-4-methylbenzene;(4-methoxy-4-methylpentan-2-yl) propanoate is CCC(=O)OC(C)CC(C)(C)OC.COc1ccnc(C(N)=O)c1OCOC(C)=O.Cc1ccc(F)cc1.
What is the InChIKey of (2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;1-fluoro-4-methylbenzene;(4-methoxy-4-methylpentan-2-yl) propanoate?
The InChIKey is NAGFBVUOXGEVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5.C10H20O3.C7H7F/c1-6(13)16-5-17-9-7(15-2)3-4-12-8(9)10(11)14;1-6-9(11)13-8(2)7-10(3,4)12-5;1-6-2-4-7(8)5-3-6/h3-4H,5H2,1-2H3,(H2,11,14);8H,6-7H2,1-5H3;2-5H,1H3.
What are the key properties of (2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;1-fluoro-4-methylbenzene;(4-methoxy-4-methylpentan-2-yl) propanoate?
(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;1-fluoro-4-methylbenzene;(4-methoxy-4-methylpentan-2-yl) propanoate has a molecular weight of 538.61 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;1-fluoro-4-methylbenzene;(4-methoxy-4-methylpentan-2-yl) propanoate is sourced from PubChem (CID 145115148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).