ethyl 4-oxo-4-[[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]amino]butanoate

C18H24N2O7 — CID 108564420

IUPACethyl 4-oxo-4-[[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]amino]butanoate
SMILESCCOC(=O)CCC(=O)NC1CCN(C(=O)c2cc(O)c(O)c(O)c2)CC1
InChIInChI=1S/C18H24N2O7/c1-2-27-16(24)4-3-15(23)19-12-5-7-20(8-6-12)18(26)11-9-13(21)17(25)14(22)10-11/h9-10,12,21-22,25H,2-8H2,1H3,(H,19,23)
InChIKeyJXCZVPDUCQEHGM-UHFFFAOYSA-N
MW380.40 g/mol
LogP0.87
Rot. Bonds6

About ethyl 4-oxo-4-[[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]amino]butanoate

ethyl 4-oxo-4-[[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]amino]butanoate (PubChem CID 108564420) has the molecular formula C18H24N2O7 and a molecular weight of 380.40 g/mol. Its IUPAC name is ethyl 4-oxo-4-[[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-[[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]amino]butanoate
PubChem CID108564420
Molecular FormulaC18H24N2O7
Molecular Weight380.40 g/mol
Exact Mass380.16
IUPAC Nameethyl 4-oxo-4-[[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]amino]butanoate
SMILESCCOC(=O)CCC(=O)NC1CCN(C(=O)c2cc(O)c(O)c(O)c2)CC1
InChIInChI=1S/C18H24N2O7/c1-2-27-16(24)4-3-15(23)19-12-5-7-20(8-6-12)18(26)11-9-13(21)17(25)14(22)10-11/h9-10,12,21-22,25H,2-8H2,1H3,(H,19,23)
InChIKeyJXCZVPDUCQEHGM-UHFFFAOYSA-N
XLogP0.87
TPSA136.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-oxo-4-[4-[(3,4,5-trihydroxybenzoyl)amino]piperidin-1-yl]butanoate
CID 108560175
ethyl 4-[[1-[4-(dimethylamino)benzoyl]piperidin-4-yl]amino]-4-oxobutanoate
CID 108567069
2-(2-ethoxyphenoxy)-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]acetamide
CID 108552625
ethyl 4-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]amino]-4-oxobutanoate
CID 108564540
4-phenoxy-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]butanamide
CID 108553607
ethyl [4-[4-[(3,4,5-trihydroxybenzoyl)amino]piperidine-1-carbonyl]phenyl] carbonate
CID 108551456
ethyl 4-oxo-4-[[1-(3-phenylpropanoyl)piperidin-4-yl]amino]butanoate
CID 108566087
ethyl 4-[(1-cyclopropylpiperidin-4-yl)amino]-4-oxobutanoate
CID 60730732
ethyl 4-[[1-(cyclohexanecarbonyl)piperidin-4-yl]amino]-4-oxobutanoate
CID 108563869
ethyl 4-oxo-4-[(1-propan-2-ylpiperidin-4-yl)amino]butanoate
CID 60669009
ethyl 4-oxo-4-[[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]amino]butanoate
CID 108565657
3,4,5-trihydroxy-N-[1-(4-methylbenzoyl)piperidin-4-yl]benzamide
CID 108551461

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-[[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]amino]butanoate?
The IUPAC name of ethyl 4-oxo-4-[[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]amino]butanoate (CID 108564420) is ethyl 4-oxo-4-[[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]amino]butanoate.
What is the SMILES notation for ethyl 4-oxo-4-[[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]amino]butanoate?
The canonical SMILES for ethyl 4-oxo-4-[[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]amino]butanoate is CCOC(=O)CCC(=O)NC1CCN(C(=O)c2cc(O)c(O)c(O)c2)CC1.
What is the InChIKey of ethyl 4-oxo-4-[[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]amino]butanoate?
The InChIKey is JXCZVPDUCQEHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O7/c1-2-27-16(24)4-3-15(23)19-12-5-7-20(8-6-12)18(26)11-9-13(21)17(25)14(22)10-11/h9-10,12,21-22,25H,2-8H2,1H3,(H,19,23).
What are the key properties of ethyl 4-oxo-4-[[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]amino]butanoate?
ethyl 4-oxo-4-[[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]amino]butanoate has a molecular weight of 380.40 g/mol, XLogP of 0.87, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-[[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]amino]butanoate is sourced from PubChem (CID 108564420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).