tert-butyl 4-[(2S)-3-ethoxy-2-methoxy-3-oxopropyl]-3-methoxybenzoate

C18H26O6 — CID 69417986

IUPACtert-butyl 4-[(2S)-3-ethoxy-2-methoxy-3-oxopropyl]-3-methoxybenzoate
SMILESCCOC(=O)[C@H](Cc1ccc(C(=O)OC(C)(C)C)cc1OC)OC
InChIInChI=1S/C18H26O6/c1-7-23-17(20)15(22-6)10-12-8-9-13(11-14(12)21-5)16(19)24-18(2,3)4/h8-9,11,15H,7,10H2,1-6H3/t15-/m0/s1
InChIKeyAHQCKQLBFIMAPS-HNNXBMFYSA-N
MW338.40 g/mol
LogP2.77
Rot. Bonds7

About tert-butyl 4-[(2S)-3-ethoxy-2-methoxy-3-oxopropyl]-3-methoxybenzoate

tert-butyl 4-[(2S)-3-ethoxy-2-methoxy-3-oxopropyl]-3-methoxybenzoate (PubChem CID 69417986) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-3-ethoxy-2-methoxy-3-oxopropyl]-3-methoxybenzoate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-3-ethoxy-2-methoxy-3-oxopropyl]-3-methoxybenzoate
PubChem CID69417986
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Nametert-butyl 4-[(2S)-3-ethoxy-2-methoxy-3-oxopropyl]-3-methoxybenzoate
SMILESCCOC(=O)[C@H](Cc1ccc(C(=O)OC(C)(C)C)cc1OC)OC
InChIInChI=1S/C18H26O6/c1-7-23-17(20)15(22-6)10-12-8-9-13(11-14(12)21-5)16(19)24-18(2,3)4/h8-9,11,15H,7,10H2,1-6H3/t15-/m0/s1
InChIKeyAHQCKQLBFIMAPS-HNNXBMFYSA-N
XLogP2.77
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-(2-bromoethyl)-3-methoxybenzoate
CID 70352106
tert-butyl 4-(1-bromoethyl)-3-methoxybenzoate
CID 70352105
tert-butyl 4-formyl-3-methoxybenzoate
CID 10513965
tert-butyl 4-bromo-3-ethoxybenzoate
CID 146034938
3-(4-ethoxycarbonyl-2-methoxyphenyl)propanoic acid
CID 134641089
tert-butyl 4-[(2,4-dimethoxyphenyl)methyl-(3-ethoxy-3-oxopropanoyl)amino]benzoate
CID 142435917
tert-butyl 4-ethoxy-3-sulfamoylbenzoate
CID 65380420
ethyl 2-ethoxy-3-[4-methoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate
CID 139894773
methyl 4-(2-aminoethyl)-3-methoxybenzoate;hydrochloride
CID 67396298
ethyl 2-amino-3-(4-fluoro-2-methoxyphenyl)propanoate
CID 170885221
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
ethyl 3-(2-hydroxy-3-methylphenyl)-2-methoxypropanoate
CID 69424943

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-3-ethoxy-2-methoxy-3-oxopropyl]-3-methoxybenzoate?
The IUPAC name of tert-butyl 4-[(2S)-3-ethoxy-2-methoxy-3-oxopropyl]-3-methoxybenzoate (CID 69417986) is tert-butyl 4-[(2S)-3-ethoxy-2-methoxy-3-oxopropyl]-3-methoxybenzoate.
What is the SMILES notation for tert-butyl 4-[(2S)-3-ethoxy-2-methoxy-3-oxopropyl]-3-methoxybenzoate?
The canonical SMILES for tert-butyl 4-[(2S)-3-ethoxy-2-methoxy-3-oxopropyl]-3-methoxybenzoate is CCOC(=O)[C@H](Cc1ccc(C(=O)OC(C)(C)C)cc1OC)OC.
What is the InChIKey of tert-butyl 4-[(2S)-3-ethoxy-2-methoxy-3-oxopropyl]-3-methoxybenzoate?
The InChIKey is AHQCKQLBFIMAPS-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26O6/c1-7-23-17(20)15(22-6)10-12-8-9-13(11-14(12)21-5)16(19)24-18(2,3)4/h8-9,11,15H,7,10H2,1-6H3/t15-/m0/s1.
What are the key properties of tert-butyl 4-[(2S)-3-ethoxy-2-methoxy-3-oxopropyl]-3-methoxybenzoate?
tert-butyl 4-[(2S)-3-ethoxy-2-methoxy-3-oxopropyl]-3-methoxybenzoate has a molecular weight of 338.40 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-3-ethoxy-2-methoxy-3-oxopropyl]-3-methoxybenzoate is sourced from PubChem (CID 69417986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).