(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;1-fluoro-4-methylbenzene;(4-methoxy-4-methylpentan-2-yl) propanoate

C27H39FN2O8 — CID 145115148

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'}

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).