tert-butyl (4S,5S,7R)-4-acetyl-5-fluoro-7-methyl-6-oxononanoate

C16H27FO4 — CID 158595589

IUPACtert-butyl (4S,5S,7R)-4-acetyl-5-fluoro-7-methyl-6-oxononanoate
SMILESCC[C@@H](C)C(=O)[C@@H](F)C(CCC(=O)OC(C)(C)C)C(C)=O
InChIInChI=1S/C16H27FO4/c1-7-10(2)15(20)14(17)12(11(3)18)8-9-13(19)21-16(4,5)6/h10,12,14H,7-9H2,1-6H3/t10-,12?,14+/m1/s1
InChIKeyNKMUDQYBYSHSGG-HDDSUISISA-N
MW302.39 g/mol
LogP3.27
Rot. Bonds8

About tert-butyl (4S,5S,7R)-4-acetyl-5-fluoro-7-methyl-6-oxononanoate

tert-butyl (4S,5S,7R)-4-acetyl-5-fluoro-7-methyl-6-oxononanoate (PubChem CID 158595589) has the molecular formula C16H27FO4 and a molecular weight of 302.39 g/mol. Its IUPAC name is tert-butyl (4S,5S,7R)-4-acetyl-5-fluoro-7-methyl-6-oxononanoate.

Molecular Properties

Compound Nametert-butyl (4S,5S,7R)-4-acetyl-5-fluoro-7-methyl-6-oxononanoate
PubChem CID158595589
Molecular FormulaC16H27FO4
Molecular Weight302.39 g/mol
Exact Mass302.19
IUPAC Nametert-butyl (4S,5S,7R)-4-acetyl-5-fluoro-7-methyl-6-oxononanoate
SMILESCC[C@@H](C)C(=O)[C@@H](F)C(CCC(=O)OC(C)(C)C)C(C)=O
InChIInChI=1S/C16H27FO4/c1-7-10(2)15(20)14(17)12(11(3)18)8-9-13(19)21-16(4,5)6/h10,12,14H,7-9H2,1-6H3/t10-,12?,14+/m1/s1
InChIKeyNKMUDQYBYSHSGG-HDDSUISISA-N
XLogP3.27
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (4R)-4-aminopentanoate
CID 58781983
tert-butyl 4-methylpentanoate
CID 14724205
(2S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58818226
5-O-amino 1-O-tert-butyl 2-propan-2-ylpentanedioate
CID 174541193
(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 7016383
tert-butyl 4,5-diaminopentanoate
CID 54288904
(2R)-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 86635226
tert-butyl (4S)-4-hydroxyoctanoate
CID 102278482
1-O-tert-butyl 5-O-ethyl 2-[amino(hydroxy)methyl]pentanedioate
CID 87467691
ditert-butyl (2R)-2-bromopentanedioate
CID 178130237
[4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phosphonobutyl]phosphonic acid
CID 87355325
(2S,3S)-2-amino-3-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 54069607

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S,7R)-4-acetyl-5-fluoro-7-methyl-6-oxononanoate?
The IUPAC name of tert-butyl (4S,5S,7R)-4-acetyl-5-fluoro-7-methyl-6-oxononanoate (CID 158595589) is tert-butyl (4S,5S,7R)-4-acetyl-5-fluoro-7-methyl-6-oxononanoate.
What is the SMILES notation for tert-butyl (4S,5S,7R)-4-acetyl-5-fluoro-7-methyl-6-oxononanoate?
The canonical SMILES for tert-butyl (4S,5S,7R)-4-acetyl-5-fluoro-7-methyl-6-oxononanoate is CC[C@@H](C)C(=O)[C@@H](F)C(CCC(=O)OC(C)(C)C)C(C)=O.
What is the InChIKey of tert-butyl (4S,5S,7R)-4-acetyl-5-fluoro-7-methyl-6-oxononanoate?
The InChIKey is NKMUDQYBYSHSGG-HDDSUISISA-N. The full InChI is InChI=1S/C16H27FO4/c1-7-10(2)15(20)14(17)12(11(3)18)8-9-13(19)21-16(4,5)6/h10,12,14H,7-9H2,1-6H3/t10-,12?,14+/m1/s1.
What are the key properties of tert-butyl (4S,5S,7R)-4-acetyl-5-fluoro-7-methyl-6-oxononanoate?
tert-butyl (4S,5S,7R)-4-acetyl-5-fluoro-7-methyl-6-oxononanoate has a molecular weight of 302.39 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5S,7R)-4-acetyl-5-fluoro-7-methyl-6-oxononanoate is sourced from PubChem (CID 158595589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).