ethyl 3-hydroxy-3-[4-(methylamino)phenyl]propanoate

C12H17NO3 — CID 163492180

IUPACethyl 3-hydroxy-3-[4-(methylamino)phenyl]propanoate
SMILESCCOC(=O)CC(O)c1ccc(NC)cc1
InChIInChI=1S/C12H17NO3/c1-3-16-12(15)8-11(14)9-4-6-10(13-2)7-5-9/h4-7,11,13-14H,3,8H2,1-2H3
InChIKeyCNPNNQLANTUAPA-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.71
Rot. Bonds5

About ethyl 3-hydroxy-3-[4-(methylamino)phenyl]propanoate

ethyl 3-hydroxy-3-[4-(methylamino)phenyl]propanoate (PubChem CID 163492180) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is ethyl 3-hydroxy-3-[4-(methylamino)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3-[4-(methylamino)phenyl]propanoate
PubChem CID163492180
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Nameethyl 3-hydroxy-3-[4-(methylamino)phenyl]propanoate
SMILESCCOC(=O)CC(O)c1ccc(NC)cc1
InChIInChI=1S/C12H17NO3/c1-3-16-12(15)8-11(14)9-4-6-10(13-2)7-5-9/h4-7,11,13-14H,3,8H2,1-2H3
InChIKeyCNPNNQLANTUAPA-UHFFFAOYSA-N
XLogP1.71
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
ethyl (3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
CID 94425179
ethyl 3-hydroxy-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 62393974
ethyl 3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
CID 62393798
propyl 3-hydroxy-3-(4-methylphenyl)propanoate
CID 73003884
ethyl (3S)-3-hydroxy-3-naphthalen-2-ylpropanoate
CID 13023961
ethyl 5-hydroxy-3-oxo-5-pyridin-4-ylpentanoate
CID 71733856
ethyl 4-[4-(carbamoylamino)phenyl]-3,4-dihydroxybutanoate
CID 171897779
2-[4-(methylamino)phenyl]butanamide
CID 175192673
ethyl 3-hydroxy-3-(2-hydroxyphenyl)propanoate
CID 11183417
ethyl (3R,5S)-3,5-dihydroxy-5-phenylpentanoate
CID 23239477
3,4-dihydroxy-4-[4-(methylamino)phenyl]butanoic acid
CID 171877416

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-3-[4-(methylamino)phenyl]propanoate?
The IUPAC name of ethyl 3-hydroxy-3-[4-(methylamino)phenyl]propanoate (CID 163492180) is ethyl 3-hydroxy-3-[4-(methylamino)phenyl]propanoate.
What is the SMILES notation for ethyl 3-hydroxy-3-[4-(methylamino)phenyl]propanoate?
The canonical SMILES for ethyl 3-hydroxy-3-[4-(methylamino)phenyl]propanoate is CCOC(=O)CC(O)c1ccc(NC)cc1.
What is the InChIKey of ethyl 3-hydroxy-3-[4-(methylamino)phenyl]propanoate?
The InChIKey is CNPNNQLANTUAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-3-16-12(15)8-11(14)9-4-6-10(13-2)7-5-9/h4-7,11,13-14H,3,8H2,1-2H3.
What are the key properties of ethyl 3-hydroxy-3-[4-(methylamino)phenyl]propanoate?
ethyl 3-hydroxy-3-[4-(methylamino)phenyl]propanoate has a molecular weight of 223.27 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3-[4-(methylamino)phenyl]propanoate is sourced from PubChem (CID 163492180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).