4-O-tert-butyl 1-O-[(2S,3R)-3-(3-fluorophenoxy)butan-2-yl] (2R)-2-methylbutanedioate

C19H27FO5 — CID 160896466

IUPAC4-O-tert-butyl 1-O-[(2S,3R)-3-(3-fluorophenoxy)butan-2-yl] (2R)-2-methylbutanedioate
SMILESC[C@H](CC(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@@H](C)Oc1cccc(F)c1
InChIInChI=1S/C19H27FO5/c1-12(10-17(21)25-19(4,5)6)18(22)24-14(3)13(2)23-16-9-7-8-15(20)11-16/h7-9,11-14H,10H2,1-6H3/t12-,13-,14+/m1/s1
InChIKeySOYAVMKEGHRGFV-MCIONIFRSA-N
MW354.42 g/mol
LogP3.89
Rot. Bonds7

About 4-O-tert-butyl 1-O-[(2S,3R)-3-(3-fluorophenoxy)butan-2-yl] (2R)-2-methylbutanedioate

4-O-tert-butyl 1-O-[(2S,3R)-3-(3-fluorophenoxy)butan-2-yl] (2R)-2-methylbutanedioate (PubChem CID 160896466) has the molecular formula C19H27FO5 and a molecular weight of 354.42 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[(2S,3R)-3-(3-fluorophenoxy)butan-2-yl] (2R)-2-methylbutanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-[(2S,3R)-3-(3-fluorophenoxy)butan-2-yl] (2R)-2-methylbutanedioate
PubChem CID160896466
Molecular FormulaC19H27FO5
Molecular Weight354.42 g/mol
Exact Mass354.18
IUPAC Name4-O-tert-butyl 1-O-[(2S,3R)-3-(3-fluorophenoxy)butan-2-yl] (2R)-2-methylbutanedioate
SMILESC[C@H](CC(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@@H](C)Oc1cccc(F)c1
InChIInChI=1S/C19H27FO5/c1-12(10-17(21)25-19(4,5)6)18(22)24-14(3)13(2)23-16-9-7-8-15(20)11-16/h7-9,11-14H,10H2,1-6H3/t12-,13-,14+/m1/s1
InChIKeySOYAVMKEGHRGFV-MCIONIFRSA-N
XLogP3.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-O-tert-butyl 1-O-[(2S,3R)-3-(3-fluorophenoxy)butan-2-yl] (2R)-2-methylbutanedioate with MolForge

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Related Compounds

[(2S,3R)-3-(3-fluorophenoxy)butan-2-yl] (2S)-2-aminopropanoate
CID 121466188
4-O-tert-butyl 1-O-[(2S,3S)-3-(3-chlorophenoxy)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate
CID 161303169
4-O-tert-butyl 1-O-[(1R,2S)-2-phenoxy-1-phenylpropyl] (2R)-2-methylbutanedioate
CID 160771579
4-O-tert-butyl 1-O-[(2S,3R)-4-methyl-3-phenoxypentan-2-yl] 2-methylbutanedioate
CID 161325187
4-O-tert-butyl 1-O-[(2S,3R)-2-phenoxypentan-3-yl] (2R)-2-methylbutanedioate
CID 162021505
(2R)-2-[(3-fluorophenoxy)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 159677204
4-O-tert-butyl 1-O-[(3R)-2-phenoxyhexan-3-yl] (2R)-2-methylbutanedioate
CID 159281256
1-O-[(2S)-1,1-bis(3,4,5-trifluorophenyl)propan-2-yl] 4-O-tert-butyl (2R)-2-methylbutanedioate
CID 160875885
4-O-tert-butyl 1-O-[(2S,3R)-2-(4-methoxyphenoxy)-4-methylpentan-3-yl] (2R)-2-methylbutanedioate
CID 161200562
[(2S)-2-(3-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 137444945
4-O-tert-butyl 1-O-[(2S,3R)-3-(2,4-difluorophenoxy)hex-5-en-2-yl] (2R)-2-methylbutanedioate
CID 159579157
4-O-tert-butyl 1-O-[(1S,2S)-1-phenoxy-1-thiophen-2-ylpropan-2-yl] (2R)-2-methylbutanedioate
CID 158065341

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[(2S,3R)-3-(3-fluorophenoxy)butan-2-yl] (2R)-2-methylbutanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-[(2S,3R)-3-(3-fluorophenoxy)butan-2-yl] (2R)-2-methylbutanedioate (CID 160896466) is 4-O-tert-butyl 1-O-[(2S,3R)-3-(3-fluorophenoxy)butan-2-yl] (2R)-2-methylbutanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-[(2S,3R)-3-(3-fluorophenoxy)butan-2-yl] (2R)-2-methylbutanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-[(2S,3R)-3-(3-fluorophenoxy)butan-2-yl] (2R)-2-methylbutanedioate is C[C@H](CC(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@@H](C)Oc1cccc(F)c1.
What is the InChIKey of 4-O-tert-butyl 1-O-[(2S,3R)-3-(3-fluorophenoxy)butan-2-yl] (2R)-2-methylbutanedioate?
The InChIKey is SOYAVMKEGHRGFV-MCIONIFRSA-N. The full InChI is InChI=1S/C19H27FO5/c1-12(10-17(21)25-19(4,5)6)18(22)24-14(3)13(2)23-16-9-7-8-15(20)11-16/h7-9,11-14H,10H2,1-6H3/t12-,13-,14+/m1/s1.
What are the key properties of 4-O-tert-butyl 1-O-[(2S,3R)-3-(3-fluorophenoxy)butan-2-yl] (2R)-2-methylbutanedioate?
4-O-tert-butyl 1-O-[(2S,3R)-3-(3-fluorophenoxy)butan-2-yl] (2R)-2-methylbutanedioate has a molecular weight of 354.42 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-[(2S,3R)-3-(3-fluorophenoxy)butan-2-yl] (2R)-2-methylbutanedioate is sourced from PubChem (CID 160896466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).