ethyl (3S,4R)-4-(4-fluorophenoxy)-3-methylpentanoate

C14H19FO3 — CID 146594312

IUPACethyl (3S,4R)-4-(4-fluorophenoxy)-3-methylpentanoate
SMILESCCOC(=O)C[C@H](C)[C@@H](C)Oc1ccc(F)cc1
InChIInChI=1S/C14H19FO3/c1-4-17-14(16)9-10(2)11(3)18-13-7-5-12(15)6-8-13/h5-8,10-11H,4,9H2,1-3H3/t10-,11+/m0/s1
InChIKeyJLHOINFSUCNRMD-WDEREUQCSA-N
MW254.30 g/mol
LogP3.18
Rot. Bonds6

About ethyl (3S,4R)-4-(4-fluorophenoxy)-3-methylpentanoate

ethyl (3S,4R)-4-(4-fluorophenoxy)-3-methylpentanoate (PubChem CID 146594312) has the molecular formula C14H19FO3 and a molecular weight of 254.30 g/mol. Its IUPAC name is ethyl (3S,4R)-4-(4-fluorophenoxy)-3-methylpentanoate.

Molecular Properties

Compound Nameethyl (3S,4R)-4-(4-fluorophenoxy)-3-methylpentanoate
PubChem CID146594312
Molecular FormulaC14H19FO3
Molecular Weight254.30 g/mol
Exact Mass254.13
IUPAC Nameethyl (3S,4R)-4-(4-fluorophenoxy)-3-methylpentanoate
SMILESCCOC(=O)C[C@H](C)[C@@H](C)Oc1ccc(F)cc1
InChIInChI=1S/C14H19FO3/c1-4-17-14(16)9-10(2)11(3)18-13-7-5-12(15)6-8-13/h5-8,10-11H,4,9H2,1-3H3/t10-,11+/m0/s1
InChIKeyJLHOINFSUCNRMD-WDEREUQCSA-N
XLogP3.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3,3-bis(4-fluorophenyl)propanoate
CID 23522917
ethyl 3-amino-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate
CID 13477880
ethyl (3S)-3-[4-[4-[4-[(2S)-4-ethoxy-4-oxobutan-2-yl]oxyphenyl]phenyl]phenoxy]butanoate
CID 67763826
ethyl (3S)-3-amino-3-(4-fluorophenyl)propanoate
CID 723060
ethyl 4-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-oxobutanoate
CID 9091729
ethyl 3-amino-4-(4-fluorophenyl)butanoate
CID 82351777
ethyl (3S)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473011
ethyl 3-amino-3-(4-propan-2-yloxyphenyl)propanoate
CID 4201753
ethyl (3R)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473012
ethyl 4-[2-(4-fluorophenoxy)butanoyl]piperazine-1-carboxylate
CID 43875370
ethyl 3-(ethylamino)-4-(4-fluorophenyl)-4-oxobutanoate
CID 82322076
ethyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate
CID 43147898

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-4-(4-fluorophenoxy)-3-methylpentanoate?
The IUPAC name of ethyl (3S,4R)-4-(4-fluorophenoxy)-3-methylpentanoate (CID 146594312) is ethyl (3S,4R)-4-(4-fluorophenoxy)-3-methylpentanoate.
What is the SMILES notation for ethyl (3S,4R)-4-(4-fluorophenoxy)-3-methylpentanoate?
The canonical SMILES for ethyl (3S,4R)-4-(4-fluorophenoxy)-3-methylpentanoate is CCOC(=O)C[C@H](C)[C@@H](C)Oc1ccc(F)cc1.
What is the InChIKey of ethyl (3S,4R)-4-(4-fluorophenoxy)-3-methylpentanoate?
The InChIKey is JLHOINFSUCNRMD-WDEREUQCSA-N. The full InChI is InChI=1S/C14H19FO3/c1-4-17-14(16)9-10(2)11(3)18-13-7-5-12(15)6-8-13/h5-8,10-11H,4,9H2,1-3H3/t10-,11+/m0/s1.
What are the key properties of ethyl (3S,4R)-4-(4-fluorophenoxy)-3-methylpentanoate?
ethyl (3S,4R)-4-(4-fluorophenoxy)-3-methylpentanoate has a molecular weight of 254.30 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-4-(4-fluorophenoxy)-3-methylpentanoate is sourced from PubChem (CID 146594312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).