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

C21H31ClO5 — CID 161303169

IUPAC4-O-tert-butyl 1-O-[(2S,3S)-3-(3-chlorophenoxy)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate
SMILESCC(C)[C@H](Oc1cccc(Cl)c1)[C@H](C)OC(=O)[C@H](C)CC(=O)OC(C)(C)C
InChIInChI=1S/C21H31ClO5/c1-13(2)19(26-17-10-8-9-16(22)12-17)15(4)25-20(24)14(3)11-18(23)27-21(5,6)7/h8-10,12-15,19H,11H2,1-7H3/t14-,15+,19+/m1/s1
InChIKeyVHWVRXOMYIRPBS-VCBZYWHSSA-N
MW398.93 g/mol
LogP5.04
Rot. Bonds8

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

4-O-tert-butyl 1-O-[(2S,3S)-3-(3-chlorophenoxy)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate (PubChem CID 161303169) has the molecular formula C21H31ClO5 and a molecular weight of 398.93 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[(2S,3S)-3-(3-chlorophenoxy)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-[(2S,3S)-3-(3-chlorophenoxy)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate
PubChem CID161303169
Molecular FormulaC21H31ClO5
Molecular Weight398.93 g/mol
Exact Mass398.19
IUPAC Name4-O-tert-butyl 1-O-[(2S,3S)-3-(3-chlorophenoxy)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate
SMILESCC(C)[C@H](Oc1cccc(Cl)c1)[C@H](C)OC(=O)[C@H](C)CC(=O)OC(C)(C)C
InChIInChI=1S/C21H31ClO5/c1-13(2)19(26-17-10-8-9-16(22)12-17)15(4)25-20(24)14(3)11-18(23)27-21(5,6)7/h8-10,12-15,19H,11H2,1-7H3/t14-,15+,19+/m1/s1
InChIKeyVHWVRXOMYIRPBS-VCBZYWHSSA-N
XLogP5.04
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.93
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

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)-3-(2,4-dichlorophenyl)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate
CID 161403303
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,3R)-2-(4-methoxyphenoxy)-4-methylpentan-3-yl] (2R)-2-methylbutanedioate
CID 161200562
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-[(1R,2S)-2-phenoxy-1-phenylpropyl] (2R)-2-methylbutanedioate
CID 160771579
4-O-tert-butyl 1-O-[(2S,3S)-4-methyl-3-phenylpentan-2-yl] (2R)-2-methylbutanedioate
CID 161172389
4-O-tert-butyl 1-O-[(2S,3R)-2-phenoxypentan-3-yl] (2R)-2-methylbutanedioate
CID 162021505
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-[(3R)-2-phenoxyhexan-3-yl] (2R)-2-methylbutanedioate
CID 159281256
4-O-tert-butyl 1-O-[(1S,2S)-1-phenoxy-1-thiophen-2-ylpropan-2-yl] (2R)-2-methylbutanedioate
CID 158065341
4-O-tert-butyl 1-O-[(1R,2S)-1-cyclohexyl-1-phenoxypropan-2-yl] (2R)-2-methylbutanedioate
CID 157118518

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[(2S,3S)-3-(3-chlorophenoxy)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-[(2S,3S)-3-(3-chlorophenoxy)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate (CID 161303169) is 4-O-tert-butyl 1-O-[(2S,3S)-3-(3-chlorophenoxy)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-[(2S,3S)-3-(3-chlorophenoxy)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-[(2S,3S)-3-(3-chlorophenoxy)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate is CC(C)[C@H](Oc1cccc(Cl)c1)[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,3S)-3-(3-chlorophenoxy)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate?
The InChIKey is VHWVRXOMYIRPBS-VCBZYWHSSA-N. The full InChI is InChI=1S/C21H31ClO5/c1-13(2)19(26-17-10-8-9-16(22)12-17)15(4)25-20(24)14(3)11-18(23)27-21(5,6)7/h8-10,12-15,19H,11H2,1-7H3/t14-,15+,19+/m1/s1.
What are the key properties of 4-O-tert-butyl 1-O-[(2S,3S)-3-(3-chlorophenoxy)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate?
4-O-tert-butyl 1-O-[(2S,3S)-3-(3-chlorophenoxy)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate has a molecular weight of 398.93 g/mol, XLogP of 5.04, 8 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,3S)-3-(3-chlorophenoxy)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate is sourced from PubChem (CID 161303169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).