1-[4-(4,6-dimethyl-3-oxoheptan-2-yl)-5-methyl-2-oxo-3-pentyl-1,3-oxazolidin-5-yl]propyl 2-fluoro-2,3-dimethylbut-3-enoate

C27H46FNO5 — CID 90919850

IUPAC1-[4-(4,6-dimethyl-3-oxoheptan-2-yl)-5-methyl-2-oxo-3-pentyl-1,3-oxazolidin-5-yl]propyl 2-fluoro-2,3-dimethylbut-3-enoate
SMILESC=C(C)C(C)(F)C(=O)OC(CC)C1(C)OC(=O)N(CCCCC)C1C(C)C(=O)C(C)CC(C)C
InChIInChI=1S/C27H46FNO5/c1-11-13-14-15-29-23(20(8)22(30)19(7)16-17(3)4)27(10,34-25(29)32)21(12-2)33-24(31)26(9,28)18(5)6/h17,19-21,23H,5,11-16H2,1-4,6-10H3
InChIKeyPWXXLOKZTCNYAW-UHFFFAOYSA-N
MW483.67 g/mol
LogP6.27
Rot. Bonds14

About 1-[4-(4,6-dimethyl-3-oxoheptan-2-yl)-5-methyl-2-oxo-3-pentyl-1,3-oxazolidin-5-yl]propyl 2-fluoro-2,3-dimethylbut-3-enoate

1-[4-(4,6-dimethyl-3-oxoheptan-2-yl)-5-methyl-2-oxo-3-pentyl-1,3-oxazolidin-5-yl]propyl 2-fluoro-2,3-dimethylbut-3-enoate (PubChem CID 90919850) has the molecular formula C27H46FNO5 and a molecular weight of 483.67 g/mol. Its IUPAC name is 1-[4-(4,6-dimethyl-3-oxoheptan-2-yl)-5-methyl-2-oxo-3-pentyl-1,3-oxazolidin-5-yl]propyl 2-fluoro-2,3-dimethylbut-3-enoate.

Molecular Properties

Compound Name1-[4-(4,6-dimethyl-3-oxoheptan-2-yl)-5-methyl-2-oxo-3-pentyl-1,3-oxazolidin-5-yl]propyl 2-fluoro-2,3-dimethylbut-3-enoate
PubChem CID90919850
Molecular FormulaC27H46FNO5
Molecular Weight483.67 g/mol
Exact Mass483.34
IUPAC Name1-[4-(4,6-dimethyl-3-oxoheptan-2-yl)-5-methyl-2-oxo-3-pentyl-1,3-oxazolidin-5-yl]propyl 2-fluoro-2,3-dimethylbut-3-enoate
SMILESC=C(C)C(C)(F)C(=O)OC(CC)C1(C)OC(=O)N(CCCCC)C1C(C)C(=O)C(C)CC(C)C
InChIInChI=1S/C27H46FNO5/c1-11-13-14-15-29-23(20(8)22(30)19(7)16-17(3)4)27(10,34-25(29)32)21(12-2)33-24(31)26(9,28)18(5)6/h17,19-21,23H,5,11-16H2,1-4,6-10H3
InChIKeyPWXXLOKZTCNYAW-UHFFFAOYSA-N
XLogP6.27
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.67
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-(4,6-dimethyl-3-oxoheptan-2-yl)-5-methyl-2-oxo-3-pentyl-1,3-oxazolidin-5-yl]propyl 2-fluoro-2,3-dimethylbut-3-enoate 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 1-[4-(4,6-dimethyl-3-oxoheptan-2-yl)-5-methyl-2-oxo-3-pentyl-1,3-oxazolidin-5-yl]propyl 2-fluoro-2,3-dimethylbut-3-enoate?
The IUPAC name of 1-[4-(4,6-dimethyl-3-oxoheptan-2-yl)-5-methyl-2-oxo-3-pentyl-1,3-oxazolidin-5-yl]propyl 2-fluoro-2,3-dimethylbut-3-enoate (CID 90919850) is 1-[4-(4,6-dimethyl-3-oxoheptan-2-yl)-5-methyl-2-oxo-3-pentyl-1,3-oxazolidin-5-yl]propyl 2-fluoro-2,3-dimethylbut-3-enoate.
What is the SMILES notation for 1-[4-(4,6-dimethyl-3-oxoheptan-2-yl)-5-methyl-2-oxo-3-pentyl-1,3-oxazolidin-5-yl]propyl 2-fluoro-2,3-dimethylbut-3-enoate?
The canonical SMILES for 1-[4-(4,6-dimethyl-3-oxoheptan-2-yl)-5-methyl-2-oxo-3-pentyl-1,3-oxazolidin-5-yl]propyl 2-fluoro-2,3-dimethylbut-3-enoate is C=C(C)C(C)(F)C(=O)OC(CC)C1(C)OC(=O)N(CCCCC)C1C(C)C(=O)C(C)CC(C)C.
What is the InChIKey of 1-[4-(4,6-dimethyl-3-oxoheptan-2-yl)-5-methyl-2-oxo-3-pentyl-1,3-oxazolidin-5-yl]propyl 2-fluoro-2,3-dimethylbut-3-enoate?
The InChIKey is PWXXLOKZTCNYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46FNO5/c1-11-13-14-15-29-23(20(8)22(30)19(7)16-17(3)4)27(10,34-25(29)32)21(12-2)33-24(31)26(9,28)18(5)6/h17,19-21,23H,5,11-16H2,1-4,6-10H3.
What are the key properties of 1-[4-(4,6-dimethyl-3-oxoheptan-2-yl)-5-methyl-2-oxo-3-pentyl-1,3-oxazolidin-5-yl]propyl 2-fluoro-2,3-dimethylbut-3-enoate?
1-[4-(4,6-dimethyl-3-oxoheptan-2-yl)-5-methyl-2-oxo-3-pentyl-1,3-oxazolidin-5-yl]propyl 2-fluoro-2,3-dimethylbut-3-enoate has a molecular weight of 483.67 g/mol, XLogP of 6.27, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,6-dimethyl-3-oxoheptan-2-yl)-5-methyl-2-oxo-3-pentyl-1,3-oxazolidin-5-yl]propyl 2-fluoro-2,3-dimethylbut-3-enoate is sourced from PubChem (CID 90919850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).