ethyl (2S)-2-(3,4,5-trimethoxyphenyl)propanoate

C14H20O5 — CID 95479616

IUPACethyl (2S)-2-(3,4,5-trimethoxyphenyl)propanoate
SMILESCCOC(=O)[C@@H](C)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C14H20O5/c1-6-19-14(15)9(2)10-7-11(16-3)13(18-5)12(8-10)17-4/h7-9H,6H2,1-5H3/t9-/m0/s1
InChIKeyUPAOLYZIXDIYNT-VIFPVBQESA-N
MW268.31 g/mol
LogP2.38
Rot. Bonds6

About ethyl (2S)-2-(3,4,5-trimethoxyphenyl)propanoate

ethyl (2S)-2-(3,4,5-trimethoxyphenyl)propanoate (PubChem CID 95479616) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is ethyl (2S)-2-(3,4,5-trimethoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(3,4,5-trimethoxyphenyl)propanoate
PubChem CID95479616
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Nameethyl (2S)-2-(3,4,5-trimethoxyphenyl)propanoate
SMILESCCOC(=O)[C@@H](C)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C14H20O5/c1-6-19-14(15)9(2)10-7-11(16-3)13(18-5)12(8-10)17-4/h7-9H,6H2,1-5H3/t9-/m0/s1
InChIKeyUPAOLYZIXDIYNT-VIFPVBQESA-N
XLogP2.38
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(5-methoxynaphthalen-2-yl)propanoate
CID 138986784
2-(3,4-dimethoxy-5-methylphenyl)propanoic acid
CID 117321873
ethyl 2-phenylselanyl-2-(3,4,5-trimethoxyphenyl)acetate
CID 11395726
(2R)-2-(3,4,5-trimethoxyphenyl)butanoic acid
CID 40634420
(3,4,5-trimethoxyphenyl) 2-methylbutanoate
CID 91873545
ethyl 2-[3,4-dimethoxy-5-(methoxymethyl)phenyl]-2-hydroxyacetate
CID 117457712
ethyl (3S)-3-amino-2,2-difluoro-3-(3,4,5-trimethoxyphenyl)propanoate;hydrochloride
CID 171246116
ethyl 2-benzamido-2-(3,4,5-trimethoxyphenyl)acetate
CID 134847437
1-(3-ethoxy-4,5-dimethoxyphenyl)ethanamine
CID 175788959
ethyl (2S)-2-(2-methoxyphenyl)propanoate
CID 129388209
4-amino-4-(3,4,5-trimethoxyphenyl)butan-2-one
CID 116940614
2-amino-2-(3,4,5-trimethoxyphenyl)acetic acid
CID 5100265

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(3,4,5-trimethoxyphenyl)propanoate?
The IUPAC name of ethyl (2S)-2-(3,4,5-trimethoxyphenyl)propanoate (CID 95479616) is ethyl (2S)-2-(3,4,5-trimethoxyphenyl)propanoate.
What is the SMILES notation for ethyl (2S)-2-(3,4,5-trimethoxyphenyl)propanoate?
The canonical SMILES for ethyl (2S)-2-(3,4,5-trimethoxyphenyl)propanoate is CCOC(=O)[C@@H](C)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of ethyl (2S)-2-(3,4,5-trimethoxyphenyl)propanoate?
The InChIKey is UPAOLYZIXDIYNT-VIFPVBQESA-N. The full InChI is InChI=1S/C14H20O5/c1-6-19-14(15)9(2)10-7-11(16-3)13(18-5)12(8-10)17-4/h7-9H,6H2,1-5H3/t9-/m0/s1.
What are the key properties of ethyl (2S)-2-(3,4,5-trimethoxyphenyl)propanoate?
ethyl (2S)-2-(3,4,5-trimethoxyphenyl)propanoate has a molecular weight of 268.31 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(3,4,5-trimethoxyphenyl)propanoate is sourced from PubChem (CID 95479616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).