4-O-tert-butyl 1-O-[(2S,3S)-3-(2-fluoro-4-methylphenyl)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate

C22H33FO4 — CID 162196489

IUPAC4-O-tert-butyl 1-O-[(2S,3S)-3-(2-fluoro-4-methylphenyl)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate
SMILESCc1ccc([C@H](C(C)C)[C@H](C)OC(=O)[C@H](C)CC(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C22H33FO4/c1-13(2)20(17-10-9-14(3)11-18(17)23)16(5)26-21(25)15(4)12-19(24)27-22(6,7)8/h9-11,13,15-16,20H,12H2,1-8H3/t15-,16+,20-/m1/s1
InChIKeyZQZVYASGIYJLAW-GQIGUUNPSA-N
MW380.50 g/mol
LogP5.17
Rot. Bonds7

About 4-O-tert-butyl 1-O-[(2S,3S)-3-(2-fluoro-4-methylphenyl)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate

4-O-tert-butyl 1-O-[(2S,3S)-3-(2-fluoro-4-methylphenyl)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate (PubChem CID 162196489) has the molecular formula C22H33FO4 and a molecular weight of 380.50 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[(2S,3S)-3-(2-fluoro-4-methylphenyl)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-[(2S,3S)-3-(2-fluoro-4-methylphenyl)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate
PubChem CID162196489
Molecular FormulaC22H33FO4
Molecular Weight380.50 g/mol
Exact Mass380.24
IUPAC Name4-O-tert-butyl 1-O-[(2S,3S)-3-(2-fluoro-4-methylphenyl)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate
SMILESCc1ccc([C@H](C(C)C)[C@H](C)OC(=O)[C@H](C)CC(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C22H33FO4/c1-13(2)20(17-10-9-14(3)11-18(17)23)16(5)26-21(25)15(4)12-19(24)27-22(6,7)8/h9-11,13,15-16,20H,12H2,1-8H3/t15-,16+,20-/m1/s1
InChIKeyZQZVYASGIYJLAW-GQIGUUNPSA-N
XLogP5.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.50
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-O-tert-butyl 1-O-[(2S,3R)-3-(2,4-dichlorophenyl)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate
CID 161403303
4-O-tert-butyl 1-O-[(2S,3S)-4-methyl-3-phenylpentan-2-yl] (2R)-2-methylbutanedioate
CID 161172389
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)-3-(3-fluorophenoxy)butan-2-yl] (2R)-2-methylbutanedioate
CID 160896466
4-O-tert-butyl 1-O-[(1S,2S)-1-cyclobutyl-1-(4-fluoro-2-methylphenyl)propan-2-yl] (2R)-2-methylbutanedioate
CID 157368588
4-O-tert-butyl 1-O-[(2S,3S)-3-(3-chlorophenoxy)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate
CID 161303169
1-O-[(2S)-1,1-bis(2-methoxyphenyl)propan-2-yl] 4-O-tert-butyl (2R)-2-methylbutanedioate
CID 161234152
4-O-tert-butyl 1-O-[(2S,3R)-4-methyl-3-phenoxypentan-2-yl] 2-methylbutanedioate
CID 161325187
tert-butyl (2S)-3-(2-fluoro-5-methylphenyl)-2-methylpropanoate
CID 166490305
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-[(2S,3R)-3-(4-chloro-3-methoxyphenoxy)-4,4-dimethylpentan-2-yl] (2R)-2-methylbutanedioate
CID 158845770
4-O-tert-butyl 1-O-[(2S,3R)-2-(4-methoxyphenoxy)-4-methylpentan-3-yl] (2R)-2-methylbutanedioate
CID 161200562

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[(2S,3S)-3-(2-fluoro-4-methylphenyl)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-[(2S,3S)-3-(2-fluoro-4-methylphenyl)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate (CID 162196489) is 4-O-tert-butyl 1-O-[(2S,3S)-3-(2-fluoro-4-methylphenyl)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-[(2S,3S)-3-(2-fluoro-4-methylphenyl)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-[(2S,3S)-3-(2-fluoro-4-methylphenyl)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate is Cc1ccc([C@H](C(C)C)[C@H](C)OC(=O)[C@H](C)CC(=O)OC(C)(C)C)c(F)c1.
What is the InChIKey of 4-O-tert-butyl 1-O-[(2S,3S)-3-(2-fluoro-4-methylphenyl)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate?
The InChIKey is ZQZVYASGIYJLAW-GQIGUUNPSA-N. The full InChI is InChI=1S/C22H33FO4/c1-13(2)20(17-10-9-14(3)11-18(17)23)16(5)26-21(25)15(4)12-19(24)27-22(6,7)8/h9-11,13,15-16,20H,12H2,1-8H3/t15-,16+,20-/m1/s1.
What are the key properties of 4-O-tert-butyl 1-O-[(2S,3S)-3-(2-fluoro-4-methylphenyl)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate?
4-O-tert-butyl 1-O-[(2S,3S)-3-(2-fluoro-4-methylphenyl)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate has a molecular weight of 380.50 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-[(2S,3S)-3-(2-fluoro-4-methylphenyl)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate is sourced from PubChem (CID 162196489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).