ethyl 3,4-dihydroxy-4-(3-piperazin-1-ylphenyl)butanoate

C16H24N2O4 — CID 171898198

IUPACethyl 3,4-dihydroxy-4-(3-piperazin-1-ylphenyl)butanoate
SMILESCCOC(=O)CC(O)C(O)c1cccc(N2CCNCC2)c1
InChIInChI=1S/C16H24N2O4/c1-2-22-15(20)11-14(19)16(21)12-4-3-5-13(10-12)18-8-6-17-7-9-18/h3-5,10,14,16-17,19,21H,2,6-9,11H2,1H3
InChIKeyMEZWQYUFBMBJAB-UHFFFAOYSA-N
MW308.38 g/mol
LogP0.44
Rot. Bonds6

About ethyl 3,4-dihydroxy-4-(3-piperazin-1-ylphenyl)butanoate

ethyl 3,4-dihydroxy-4-(3-piperazin-1-ylphenyl)butanoate (PubChem CID 171898198) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is ethyl 3,4-dihydroxy-4-(3-piperazin-1-ylphenyl)butanoate.

Molecular Properties

Compound Nameethyl 3,4-dihydroxy-4-(3-piperazin-1-ylphenyl)butanoate
PubChem CID171898198
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Nameethyl 3,4-dihydroxy-4-(3-piperazin-1-ylphenyl)butanoate
SMILESCCOC(=O)CC(O)C(O)c1cccc(N2CCNCC2)c1
InChIInChI=1S/C16H24N2O4/c1-2-22-15(20)11-14(19)16(21)12-4-3-5-13(10-12)18-8-6-17-7-9-18/h3-5,10,14,16-17,19,21H,2,6-9,11H2,1H3
InChIKeyMEZWQYUFBMBJAB-UHFFFAOYSA-N
XLogP0.44
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-dihydroxy-4-(3-piperidin-1-ylphenyl)butanoic acid
CID 171878501
ethyl 4-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171896907
ethyl 3,4-dihydroxy-4-(3-trimethylsilylphenyl)butanoate
CID 171897631
ethyl 4-(3-carbamothioylphenyl)-3,4-dihydroxybutanoate
CID 171897396
ethyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate
CID 171897327
ethyl 3,4-dihydroxy-4-[3-(2-oxopropyl)phenyl]butanoate
CID 171897723
3,4-dihydroxy-4-(4-piperazin-1-ylphenyl)butanamide
CID 171899991
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-methylbenzoic acid
CID 171897684
1-(3-ethoxyphenyl)piperazine
CID 14519634
propyl 3-piperazin-1-ylbenzoate
CID 175170803
3-amino-1-(3-piperidin-1-ylphenyl)propane-1,2-diol
CID 170828843
ethyl 3,4-dihydroxy-4-(4-pyrazol-1-ylphenyl)butanoate
CID 171898140

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dihydroxy-4-(3-piperazin-1-ylphenyl)butanoate?
The IUPAC name of ethyl 3,4-dihydroxy-4-(3-piperazin-1-ylphenyl)butanoate (CID 171898198) is ethyl 3,4-dihydroxy-4-(3-piperazin-1-ylphenyl)butanoate.
What is the SMILES notation for ethyl 3,4-dihydroxy-4-(3-piperazin-1-ylphenyl)butanoate?
The canonical SMILES for ethyl 3,4-dihydroxy-4-(3-piperazin-1-ylphenyl)butanoate is CCOC(=O)CC(O)C(O)c1cccc(N2CCNCC2)c1.
What is the InChIKey of ethyl 3,4-dihydroxy-4-(3-piperazin-1-ylphenyl)butanoate?
The InChIKey is MEZWQYUFBMBJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-2-22-15(20)11-14(19)16(21)12-4-3-5-13(10-12)18-8-6-17-7-9-18/h3-5,10,14,16-17,19,21H,2,6-9,11H2,1H3.
What are the key properties of ethyl 3,4-dihydroxy-4-(3-piperazin-1-ylphenyl)butanoate?
ethyl 3,4-dihydroxy-4-(3-piperazin-1-ylphenyl)butanoate has a molecular weight of 308.38 g/mol, XLogP of 0.44, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dihydroxy-4-(3-piperazin-1-ylphenyl)butanoate is sourced from PubChem (CID 171898198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).