ethyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]propanoate

C13H18O4 — CID 78931073

IUPACethyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccccc1[C@H](C)O
InChIInChI=1S/C13H18O4/c1-4-16-13(15)10(3)17-12-8-6-5-7-11(12)9(2)14/h5-10,14H,4H2,1-3H3/t9-,10?/m0/s1
InChIKeyJWJODQHZDNNIPQ-RGURZIINSA-N
MW238.28 g/mol
LogP2.07
Rot. Bonds5

About ethyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]propanoate

ethyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]propanoate (PubChem CID 78931073) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is ethyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]propanoate
PubChem CID78931073
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Nameethyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccccc1[C@H](C)O
InChIInChI=1S/C13H18O4/c1-4-16-13(15)10(3)17-12-8-6-5-7-11(12)9(2)14/h5-10,14H,4H2,1-3H3/t9-,10?/m0/s1
InChIKeyJWJODQHZDNNIPQ-RGURZIINSA-N
XLogP2.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-2-[2-[(1R)-1-hydroxyethyl]phenoxy]propanamide
CID 55189875
N-butyl-2-[2-[(1R)-1-hydroxyethyl]phenoxy]propanamide
CID 63364873
ethyl (2R)-2-[2-[[2-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxyphenyl]diselanyl]phenoxy]propanoate
CID 56931322
ethyl 2-[2-(bromomethyl)phenoxy]propanoate
CID 11808300
ethyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]acetate
CID 78931582
methyl 2-(2-ethoxyphenoxy)propanoate
CID 60643182
2-[2-[(1S)-1-hydroxyethyl]phenoxy]-N-(2-methylpropyl)propanamide
CID 78931758
2-(2-ethoxyphenoxy)propanoic acid
CID 16771653
ethyl 2-[4-[(1S)-1-hydroxyethyl]-2-methylphenoxy]propanoate
CID 113387042
ethyl 2-[2-[(1R)-1-aminoethyl]-4-methylphenoxy]propanoate
CID 78936226
ethyl (2S)-2-(2-methoxyphenyl)propanoate
CID 129388209
ethyl 2-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]propanoate
CID 107720057

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]propanoate?
The IUPAC name of ethyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]propanoate (CID 78931073) is ethyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]propanoate?
The canonical SMILES for ethyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]propanoate is CCOC(=O)C(C)Oc1ccccc1[C@H](C)O.
What is the InChIKey of ethyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]propanoate?
The InChIKey is JWJODQHZDNNIPQ-RGURZIINSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-16-13(15)10(3)17-12-8-6-5-7-11(12)9(2)14/h5-10,14H,4H2,1-3H3/t9-,10?/m0/s1.
What are the key properties of ethyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]propanoate?
ethyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]propanoate has a molecular weight of 238.28 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]propanoate is sourced from PubChem (CID 78931073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).