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

C21H30Cl2O4 — CID 161403303

IUPAC4-O-tert-butyl 1-O-[(2S,3R)-3-(2,4-dichlorophenyl)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate
SMILESCC(C)[C@H](c1ccc(Cl)cc1Cl)[C@H](C)OC(=O)[C@H](C)CC(=O)OC(C)(C)C
InChIInChI=1S/C21H30Cl2O4/c1-12(2)19(16-9-8-15(22)11-17(16)23)14(4)26-20(25)13(3)10-18(24)27-21(5,6)7/h8-9,11-14,19H,10H2,1-7H3/t13-,14+,19+/m1/s1
InChIKeyVUMYDWVKEPZNGP-TYILLQQXSA-N
MW417.37 g/mol
LogP6.03
Rot. Bonds7

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

4-O-tert-butyl 1-O-[(2S,3R)-3-(2,4-dichlorophenyl)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate (PubChem CID 161403303) has the molecular formula C21H30Cl2O4 and a molecular weight of 417.37 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[(2S,3R)-3-(2,4-dichlorophenyl)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-[(2S,3R)-3-(2,4-dichlorophenyl)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate
PubChem CID161403303
Molecular FormulaC21H30Cl2O4
Molecular Weight417.37 g/mol
Exact Mass416.15
IUPAC Name4-O-tert-butyl 1-O-[(2S,3R)-3-(2,4-dichlorophenyl)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate
SMILESCC(C)[C@H](c1ccc(Cl)cc1Cl)[C@H](C)OC(=O)[C@H](C)CC(=O)OC(C)(C)C
InChIInChI=1S/C21H30Cl2O4/c1-12(2)19(16-9-8-15(22)11-17(16)23)14(4)26-20(25)13(3)10-18(24)27-21(5,6)7/h8-9,11-14,19H,10H2,1-7H3/t13-,14+,19+/m1/s1
InChIKeyVUMYDWVKEPZNGP-TYILLQQXSA-N
XLogP6.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.37
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-O-tert-butyl 1-O-[(2S,3S)-3-(2-fluoro-4-methylphenyl)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate
CID 162196489
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CID 161303169
4-O-tert-butyl 1-O-[(2S,3S)-4-methyl-3-phenylpentan-2-yl] (2R)-2-methylbutanedioate
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4-O-tert-butyl 1-O-[(2S,3R)-3-(4-chloro-3-methoxyphenoxy)-4,4-dimethylpentan-2-yl] (2R)-2-methylbutanedioate
CID 158845770
1-O-[(2S)-1,1-bis(3,4,5-trifluorophenyl)propan-2-yl] 4-O-tert-butyl (2R)-2-methylbutanedioate
CID 160875885
tert-butyl 2-chloro-2-(2,4-dichlorophenyl)acetate
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CID 161325187
1-O-[(2S)-1,1-bis(2-methoxyphenyl)propan-2-yl] 4-O-tert-butyl (2R)-2-methylbutanedioate
CID 161234152
tert-butyl 3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]propanoate
CID 111804944
(2S)-2-[amino-(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 57361696
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-(2,4-dichlorophenoxy)-4-ethylhexan-2-yl] (2R)-2-(2-methylpropyl)butanedioate
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Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[(2S,3R)-3-(2,4-dichlorophenyl)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-[(2S,3R)-3-(2,4-dichlorophenyl)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate (CID 161403303) is 4-O-tert-butyl 1-O-[(2S,3R)-3-(2,4-dichlorophenyl)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-[(2S,3R)-3-(2,4-dichlorophenyl)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-[(2S,3R)-3-(2,4-dichlorophenyl)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate is CC(C)[C@H](c1ccc(Cl)cc1Cl)[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-[(2S,3R)-3-(2,4-dichlorophenyl)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate?
The InChIKey is VUMYDWVKEPZNGP-TYILLQQXSA-N. The full InChI is InChI=1S/C21H30Cl2O4/c1-12(2)19(16-9-8-15(22)11-17(16)23)14(4)26-20(25)13(3)10-18(24)27-21(5,6)7/h8-9,11-14,19H,10H2,1-7H3/t13-,14+,19+/m1/s1.
What are the key properties of 4-O-tert-butyl 1-O-[(2S,3R)-3-(2,4-dichlorophenyl)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate?
4-O-tert-butyl 1-O-[(2S,3R)-3-(2,4-dichlorophenyl)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate has a molecular weight of 417.37 g/mol, XLogP of 6.03, 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,3R)-3-(2,4-dichlorophenyl)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate is sourced from PubChem (CID 161403303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).