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

C23H33FO4 — CID 157368588

IUPAC4-O-tert-butyl 1-O-[(1S,2S)-1-cyclobutyl-1-(4-fluoro-2-methylphenyl)propan-2-yl] (2R)-2-methylbutanedioate
SMILESCc1cc(F)ccc1[C@H](C1CCC1)[C@H](C)OC(=O)[C@H](C)CC(=O)OC(C)(C)C
InChIInChI=1S/C23H33FO4/c1-14-12-18(24)10-11-19(14)21(17-8-7-9-17)16(3)27-22(26)15(2)13-20(25)28-23(4,5)6/h10-12,15-17,21H,7-9,13H2,1-6H3/t15-,16+,21+/m1/s1
InChIKeyBJMDTKTYAZEFHS-XFQAVAEZSA-N
MW392.51 g/mol
LogP5.32
Rot. Bonds7

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

4-O-tert-butyl 1-O-[(1S,2S)-1-cyclobutyl-1-(4-fluoro-2-methylphenyl)propan-2-yl] (2R)-2-methylbutanedioate (PubChem CID 157368588) has the molecular formula C23H33FO4 and a molecular weight of 392.51 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[(1S,2S)-1-cyclobutyl-1-(4-fluoro-2-methylphenyl)propan-2-yl] (2R)-2-methylbutanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-[(1S,2S)-1-cyclobutyl-1-(4-fluoro-2-methylphenyl)propan-2-yl] (2R)-2-methylbutanedioate
PubChem CID157368588
Molecular FormulaC23H33FO4
Molecular Weight392.51 g/mol
Exact Mass392.24
IUPAC Name4-O-tert-butyl 1-O-[(1S,2S)-1-cyclobutyl-1-(4-fluoro-2-methylphenyl)propan-2-yl] (2R)-2-methylbutanedioate
SMILESCc1cc(F)ccc1[C@H](C1CCC1)[C@H](C)OC(=O)[C@H](C)CC(=O)OC(C)(C)C
InChIInChI=1S/C23H33FO4/c1-14-12-18(24)10-11-19(14)21(17-8-7-9-17)16(3)27-22(26)15(2)13-20(25)28-23(4,5)6/h10-12,15-17,21H,7-9,13H2,1-6H3/t15-,16+,21+/m1/s1
InChIKeyBJMDTKTYAZEFHS-XFQAVAEZSA-N
XLogP5.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.51
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,2S)-1-cyclobutyl-1-(4-fluoro-2-methylphenyl)propan-2-yl] (2S)-2-aminopropanoate
CID 135195222
[(1R,2S)-1-cyclohexyl-1-(4-fluoro-2-methylphenyl)propan-2-yl] (2S)-2-aminopropanoate
CID 135195219
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-[(2S,3S)-3-(2-fluoro-4-methylphenyl)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate
CID 162196489
1-O-[(2S)-1,1-bis(3,4,5-trifluorophenyl)propan-2-yl] 4-O-tert-butyl (2R)-2-methylbutanedioate
CID 160875885
[(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139472858
4-O-tert-butyl 1-O-[(2S,3R)-3-(2,4-difluorophenoxy)hex-5-en-2-yl] (2R)-2-methylbutanedioate
CID 159579157
[(1R,2S)-1-cyclohexyl-1-(2,4-dimethylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 147093096
1-O-[(2S)-1,1-bis(2-methoxyphenyl)propan-2-yl] 4-O-tert-butyl (2R)-2-methylbutanedioate
CID 161234152
[(2S,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 139472872
4-O-tert-butyl 1-O-[(2S,3R)-3-(2,4-dichlorophenyl)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate
CID 161403303
cyclobutyl-(4-fluoro-2-methylphenyl)methanol
CID 64987002

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[(1S,2S)-1-cyclobutyl-1-(4-fluoro-2-methylphenyl)propan-2-yl] (2R)-2-methylbutanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-[(1S,2S)-1-cyclobutyl-1-(4-fluoro-2-methylphenyl)propan-2-yl] (2R)-2-methylbutanedioate (CID 157368588) is 4-O-tert-butyl 1-O-[(1S,2S)-1-cyclobutyl-1-(4-fluoro-2-methylphenyl)propan-2-yl] (2R)-2-methylbutanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-[(1S,2S)-1-cyclobutyl-1-(4-fluoro-2-methylphenyl)propan-2-yl] (2R)-2-methylbutanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-[(1S,2S)-1-cyclobutyl-1-(4-fluoro-2-methylphenyl)propan-2-yl] (2R)-2-methylbutanedioate is Cc1cc(F)ccc1[C@H](C1CCC1)[C@H](C)OC(=O)[C@H](C)CC(=O)OC(C)(C)C.
What is the InChIKey of 4-O-tert-butyl 1-O-[(1S,2S)-1-cyclobutyl-1-(4-fluoro-2-methylphenyl)propan-2-yl] (2R)-2-methylbutanedioate?
The InChIKey is BJMDTKTYAZEFHS-XFQAVAEZSA-N. The full InChI is InChI=1S/C23H33FO4/c1-14-12-18(24)10-11-19(14)21(17-8-7-9-17)16(3)27-22(26)15(2)13-20(25)28-23(4,5)6/h10-12,15-17,21H,7-9,13H2,1-6H3/t15-,16+,21+/m1/s1.
What are the key properties of 4-O-tert-butyl 1-O-[(1S,2S)-1-cyclobutyl-1-(4-fluoro-2-methylphenyl)propan-2-yl] (2R)-2-methylbutanedioate?
4-O-tert-butyl 1-O-[(1S,2S)-1-cyclobutyl-1-(4-fluoro-2-methylphenyl)propan-2-yl] (2R)-2-methylbutanedioate has a molecular weight of 392.51 g/mol, XLogP of 5.32, 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-[(1S,2S)-1-cyclobutyl-1-(4-fluoro-2-methylphenyl)propan-2-yl] (2R)-2-methylbutanedioate is sourced from PubChem (CID 157368588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).