tert-butyl (6R)-6-[[3-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-8-methylnon-4-enoate

C21H37FN2O4 — CID 57224402

IUPACtert-butyl (6R)-6-[[3-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-8-methylnon-4-enoate
SMILESCNC(=O)C(NC(=O)[C@@H](C=CCCC(=O)OC(C)(C)C)CC(C)C)C(C)(C)F
InChIInChI=1S/C21H37FN2O4/c1-14(2)13-15(11-9-10-12-16(25)28-20(3,4)5)18(26)24-17(19(27)23-8)21(6,7)22/h9,11,14-15,17H,10,12-13H2,1-8H3,(H,23,27)(H,24,26)/t15-,17?/m0/s1
InChIKeyUHFHVWZDFMUPJD-MYJWUSKBSA-N
MW400.54 g/mol
LogP3.31
Rot. Bonds10

About tert-butyl (6R)-6-[[3-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-8-methylnon-4-enoate

tert-butyl (6R)-6-[[3-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-8-methylnon-4-enoate (PubChem CID 57224402) has the molecular formula C21H37FN2O4 and a molecular weight of 400.54 g/mol. Its IUPAC name is tert-butyl (6R)-6-[[3-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-8-methylnon-4-enoate.

Molecular Properties

Compound Nametert-butyl (6R)-6-[[3-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-8-methylnon-4-enoate
PubChem CID57224402
Molecular FormulaC21H37FN2O4
Molecular Weight400.54 g/mol
Exact Mass400.27
IUPAC Nametert-butyl (6R)-6-[[3-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-8-methylnon-4-enoate
SMILESCNC(=O)C(NC(=O)[C@@H](C=CCCC(=O)OC(C)(C)C)CC(C)C)C(C)(C)F
InChIInChI=1S/C21H37FN2O4/c1-14(2)13-15(11-9-10-12-16(25)28-20(3,4)5)18(26)24-17(19(27)23-8)21(6,7)22/h9,11,14-15,17H,10,12-13H2,1-8H3,(H,23,27)(H,24,26)/t15-,17?/m0/s1
InChIKeyUHFHVWZDFMUPJD-MYJWUSKBSA-N
XLogP3.31
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-6-[[3-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-8-methylnon-4-enoate?
The IUPAC name of tert-butyl (6R)-6-[[3-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-8-methylnon-4-enoate (CID 57224402) is tert-butyl (6R)-6-[[3-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-8-methylnon-4-enoate.
What is the SMILES notation for tert-butyl (6R)-6-[[3-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-8-methylnon-4-enoate?
The canonical SMILES for tert-butyl (6R)-6-[[3-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-8-methylnon-4-enoate is CNC(=O)C(NC(=O)[C@@H](C=CCCC(=O)OC(C)(C)C)CC(C)C)C(C)(C)F.
What is the InChIKey of tert-butyl (6R)-6-[[3-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-8-methylnon-4-enoate?
The InChIKey is UHFHVWZDFMUPJD-MYJWUSKBSA-N. The full InChI is InChI=1S/C21H37FN2O4/c1-14(2)13-15(11-9-10-12-16(25)28-20(3,4)5)18(26)24-17(19(27)23-8)21(6,7)22/h9,11,14-15,17H,10,12-13H2,1-8H3,(H,23,27)(H,24,26)/t15-,17?/m0/s1.
What are the key properties of tert-butyl (6R)-6-[[3-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-8-methylnon-4-enoate?
tert-butyl (6R)-6-[[3-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-8-methylnon-4-enoate has a molecular weight of 400.54 g/mol, XLogP of 3.31, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R)-6-[[3-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-8-methylnon-4-enoate is sourced from PubChem (CID 57224402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).