[(1S,2S)-1-(2-fluorophenyl)-1-(methoxymethoxy)propan-2-yl] 3-methylbutanoate

C16H23FO4 — CID 158510765

IUPAC[(1S,2S)-1-(2-fluorophenyl)-1-(methoxymethoxy)propan-2-yl] 3-methylbutanoate
SMILESCOCO[C@@H](c1ccccc1F)[C@H](C)OC(=O)CC(C)C
InChIInChI=1S/C16H23FO4/c1-11(2)9-15(18)21-12(3)16(20-10-19-4)13-7-5-6-8-14(13)17/h5-8,11-12,16H,9-10H2,1-4H3/t12-,16+/m0/s1
InChIKeyHLAFNXMEYJBTEU-BLLLJJGKSA-N
MW298.35 g/mol
LogP3.47
Rot. Bonds8

About [(1S,2S)-1-(2-fluorophenyl)-1-(methoxymethoxy)propan-2-yl] 3-methylbutanoate

[(1S,2S)-1-(2-fluorophenyl)-1-(methoxymethoxy)propan-2-yl] 3-methylbutanoate (PubChem CID 158510765) has the molecular formula C16H23FO4 and a molecular weight of 298.35 g/mol. Its IUPAC name is [(1S,2S)-1-(2-fluorophenyl)-1-(methoxymethoxy)propan-2-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(1S,2S)-1-(2-fluorophenyl)-1-(methoxymethoxy)propan-2-yl] 3-methylbutanoate
PubChem CID158510765
Molecular FormulaC16H23FO4
Molecular Weight298.35 g/mol
Exact Mass298.16
IUPAC Name[(1S,2S)-1-(2-fluorophenyl)-1-(methoxymethoxy)propan-2-yl] 3-methylbutanoate
SMILESCOCO[C@@H](c1ccccc1F)[C@H](C)OC(=O)CC(C)C
InChIInChI=1S/C16H23FO4/c1-11(2)9-15(18)21-12(3)16(20-10-19-4)13-7-5-6-8-14(13)17/h5-8,11-12,16H,9-10H2,1-4H3/t12-,16+/m0/s1
InChIKeyHLAFNXMEYJBTEU-BLLLJJGKSA-N
XLogP3.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[1-(2-fluorophenyl)-1-(methoxymethoxy)propan-2-yl] N-(2-bicyclo[2.2.1]heptanyl)carbamate
CID 123526733
[(1R,2R)-1-(2-chlorophenyl)-1-(methoxymethoxy)propan-2-yl] 2-cyclopropylacetate
CID 149458940
[(1S,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl] 3-methylbutanoate
CID 146696440
1-cyclopropyl-2-(2-fluorophenyl)-2-(methoxymethoxy)ethanone
CID 71488457
[1-(2-fluorophenyl)-2-(methoxymethoxy)butyl]carbamic acid
CID 174774363
methyl (3R)-4-fluoro-3-(2-fluorophenyl)butanoate
CID 162412493
[chloro(phenyl)methyl] 3-methylbutanoate
CID 172567471
[(2S)-1-(2-iodophenyl)-2-(methoxymethoxy)propyl] carbamate
CID 175407160
methyl 3-(2-fluorophenyl)-3-(methylamino)propanoate
CID 65235054
(2R)-2-(2-fluorophenyl)-4-methoxy-4-oxobutanoic acid
CID 157200249
ethyl (3S)-3-amino-3-(2-fluorophenyl)propanoate
CID 723062
phenyl (3R,4S)-4-(2-fluorophenyl)-3-hydroxypentanoate
CID 11119752

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-(2-fluorophenyl)-1-(methoxymethoxy)propan-2-yl] 3-methylbutanoate?
The IUPAC name of [(1S,2S)-1-(2-fluorophenyl)-1-(methoxymethoxy)propan-2-yl] 3-methylbutanoate (CID 158510765) is [(1S,2S)-1-(2-fluorophenyl)-1-(methoxymethoxy)propan-2-yl] 3-methylbutanoate.
What is the SMILES notation for [(1S,2S)-1-(2-fluorophenyl)-1-(methoxymethoxy)propan-2-yl] 3-methylbutanoate?
The canonical SMILES for [(1S,2S)-1-(2-fluorophenyl)-1-(methoxymethoxy)propan-2-yl] 3-methylbutanoate is COCO[C@@H](c1ccccc1F)[C@H](C)OC(=O)CC(C)C.
What is the InChIKey of [(1S,2S)-1-(2-fluorophenyl)-1-(methoxymethoxy)propan-2-yl] 3-methylbutanoate?
The InChIKey is HLAFNXMEYJBTEU-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H23FO4/c1-11(2)9-15(18)21-12(3)16(20-10-19-4)13-7-5-6-8-14(13)17/h5-8,11-12,16H,9-10H2,1-4H3/t12-,16+/m0/s1.
What are the key properties of [(1S,2S)-1-(2-fluorophenyl)-1-(methoxymethoxy)propan-2-yl] 3-methylbutanoate?
[(1S,2S)-1-(2-fluorophenyl)-1-(methoxymethoxy)propan-2-yl] 3-methylbutanoate has a molecular weight of 298.35 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-(2-fluorophenyl)-1-(methoxymethoxy)propan-2-yl] 3-methylbutanoate is sourced from PubChem (CID 158510765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).