methyl (2S)-2-(3,5-ditert-butylphenoxy)propanoate

C18H28O3 — CID 103337876

IUPACmethyl (2S)-2-(3,5-ditert-butylphenoxy)propanoate
SMILESCOC(=O)[C@H](C)Oc1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C18H28O3/c1-12(16(19)20-8)21-15-10-13(17(2,3)4)9-14(11-15)18(5,6)7/h9-12H,1-8H3/t12-/m0/s1
InChIKeyYIULUASLCTYFBY-LBPRGKRZSA-N
MW292.42 g/mol
LogP4.22
Rot. Bonds3

About methyl (2S)-2-(3,5-ditert-butylphenoxy)propanoate

methyl (2S)-2-(3,5-ditert-butylphenoxy)propanoate (PubChem CID 103337876) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is methyl (2S)-2-(3,5-ditert-butylphenoxy)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(3,5-ditert-butylphenoxy)propanoate
PubChem CID103337876
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Namemethyl (2S)-2-(3,5-ditert-butylphenoxy)propanoate
SMILESCOC(=O)[C@H](C)Oc1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C18H28O3/c1-12(16(19)20-8)21-15-10-13(17(2,3)4)9-14(11-15)18(5,6)7/h9-12H,1-8H3/t12-/m0/s1
InChIKeyYIULUASLCTYFBY-LBPRGKRZSA-N
XLogP4.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-(3,5-dimethoxyphenoxy)propanoate
CID 97170688
methyl (2R)-2-(3-bromo-5-hydroxyphenoxy)propanoate
CID 154610153
methyl (2R)-2-(3,4,5-trimethoxyphenoxy)propanoate
CID 103338197
methyl (2R)-2-(4-tert-butyl-2-methylphenoxy)propanoate
CID 94156912
2-[3,5-bis(trifluoromethyl)phenoxy]propanamide
CID 13242436
(3,5-ditert-butylphenyl) 2-methylpropyl carbonate
CID 67162029
methyl 2-(3-amino-4-fluorophenoxy)propanoate
CID 66717597
methyl 2-(3-acetylphenoxy)propanoate
CID 60643105
methyl (2R)-2-(3-amino-4-fluorophenoxy)propanoate
CID 170783565
methyl 2-[3-(2-bromoethyl)phenoxy]propanoate
CID 89264130
methyl (2S)-2-[(5-bromo-3-pyridinyl)oxy]propanoate
CID 103338044
methyl (2R)-2-(4-chloro-3-fluorophenoxy)propanoate
CID 103338162

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(3,5-ditert-butylphenoxy)propanoate?
The IUPAC name of methyl (2S)-2-(3,5-ditert-butylphenoxy)propanoate (CID 103337876) is methyl (2S)-2-(3,5-ditert-butylphenoxy)propanoate.
What is the SMILES notation for methyl (2S)-2-(3,5-ditert-butylphenoxy)propanoate?
The canonical SMILES for methyl (2S)-2-(3,5-ditert-butylphenoxy)propanoate is COC(=O)[C@H](C)Oc1cc(C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of methyl (2S)-2-(3,5-ditert-butylphenoxy)propanoate?
The InChIKey is YIULUASLCTYFBY-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H28O3/c1-12(16(19)20-8)21-15-10-13(17(2,3)4)9-14(11-15)18(5,6)7/h9-12H,1-8H3/t12-/m0/s1.
What are the key properties of methyl (2S)-2-(3,5-ditert-butylphenoxy)propanoate?
methyl (2S)-2-(3,5-ditert-butylphenoxy)propanoate has a molecular weight of 292.42 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(3,5-ditert-butylphenoxy)propanoate is sourced from PubChem (CID 103337876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).