5-O-tert-butyl 1-O-ethyl 2-(4-fluorophenyl)pentanedioate

C17H23FO4 — CID 10924948

IUPAC5-O-tert-butyl 1-O-ethyl 2-(4-fluorophenyl)pentanedioate
SMILESCCOC(=O)C(CCC(=O)OC(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C17H23FO4/c1-5-21-16(20)14(12-6-8-13(18)9-7-12)10-11-15(19)22-17(2,3)4/h6-9,14H,5,10-11H2,1-4H3
InChIKeyIMUGHKHAKGAVIP-UHFFFAOYSA-N
MW310.37 g/mol
LogP3.59
Rot. Bonds6

About 5-O-tert-butyl 1-O-ethyl 2-(4-fluorophenyl)pentanedioate

5-O-tert-butyl 1-O-ethyl 2-(4-fluorophenyl)pentanedioate (PubChem CID 10924948) has the molecular formula C17H23FO4 and a molecular weight of 310.37 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-ethyl 2-(4-fluorophenyl)pentanedioate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-ethyl 2-(4-fluorophenyl)pentanedioate
PubChem CID10924948
Molecular FormulaC17H23FO4
Molecular Weight310.37 g/mol
Exact Mass310.16
IUPAC Name5-O-tert-butyl 1-O-ethyl 2-(4-fluorophenyl)pentanedioate
SMILESCCOC(=O)C(CCC(=O)OC(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C17H23FO4/c1-5-21-16(20)14(12-6-8-13(18)9-7-12)10-11-15(19)22-17(2,3)4/h6-9,14H,5,10-11H2,1-4H3
InChIKeyIMUGHKHAKGAVIP-UHFFFAOYSA-N
XLogP3.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-fluorophenyl)-5-methoxy-5-oxopentanoic acid
CID 141006930
[(1S)-3-ethoxy-1-(4-fluorophenyl)-3-oxopropyl] butanoate
CID 11437511
ethyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pentanoate
CID 141289957
tert-butyl 5-methyl-4-(4-methylphenyl)hexanoate
CID 58439497
tert-butyl N-[(1S)-1-(4-fluorophenyl)-4-oxohexyl]carbamate
CID 146633642
ethyl 3,3-bis(4-fluorophenyl)propanoate
CID 23522917
ethyl 2-(4-propan-2-ylphenyl)pentanoate
CID 83042532
tert-butyl (2S)-2-amino-2-(4-fluorophenyl)acetate
CID 151116250
ethyl 5-oxo-2-phenylhexanoate
CID 15445591
tert-butyl 2-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentanoate
CID 152566620
ethyl (3S)-3-amino-3-(4-fluorophenyl)propanoate
CID 723060
tert-butyl (4R)-4-aminopentanoate
CID 58781983

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-ethyl 2-(4-fluorophenyl)pentanedioate?
The IUPAC name of 5-O-tert-butyl 1-O-ethyl 2-(4-fluorophenyl)pentanedioate (CID 10924948) is 5-O-tert-butyl 1-O-ethyl 2-(4-fluorophenyl)pentanedioate.
What is the SMILES notation for 5-O-tert-butyl 1-O-ethyl 2-(4-fluorophenyl)pentanedioate?
The canonical SMILES for 5-O-tert-butyl 1-O-ethyl 2-(4-fluorophenyl)pentanedioate is CCOC(=O)C(CCC(=O)OC(C)(C)C)c1ccc(F)cc1.
What is the InChIKey of 5-O-tert-butyl 1-O-ethyl 2-(4-fluorophenyl)pentanedioate?
The InChIKey is IMUGHKHAKGAVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FO4/c1-5-21-16(20)14(12-6-8-13(18)9-7-12)10-11-15(19)22-17(2,3)4/h6-9,14H,5,10-11H2,1-4H3.
What are the key properties of 5-O-tert-butyl 1-O-ethyl 2-(4-fluorophenyl)pentanedioate?
5-O-tert-butyl 1-O-ethyl 2-(4-fluorophenyl)pentanedioate has a molecular weight of 310.37 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-ethyl 2-(4-fluorophenyl)pentanedioate is sourced from PubChem (CID 10924948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).