tert-butyl 3-[3-(5-ethyl-2-hydroxyphenyl)-3-oxopropanoyl]piperidine-1-carboxylate

C21H29NO5 — CID 23160643

IUPACtert-butyl 3-[3-(5-ethyl-2-hydroxyphenyl)-3-oxopropanoyl]piperidine-1-carboxylate
SMILESCCc1ccc(O)c(C(=O)CC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C21H29NO5/c1-5-14-8-9-17(23)16(11-14)19(25)12-18(24)15-7-6-10-22(13-15)20(26)27-21(2,3)4/h8-9,11,15,23H,5-7,10,12-13H2,1-4H3
InChIKeyRMAQYVIJNQTYPZ-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.74
Rot. Bonds5

About tert-butyl 3-[3-(5-ethyl-2-hydroxyphenyl)-3-oxopropanoyl]piperidine-1-carboxylate

tert-butyl 3-[3-(5-ethyl-2-hydroxyphenyl)-3-oxopropanoyl]piperidine-1-carboxylate (PubChem CID 23160643) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is tert-butyl 3-[3-(5-ethyl-2-hydroxyphenyl)-3-oxopropanoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(5-ethyl-2-hydroxyphenyl)-3-oxopropanoyl]piperidine-1-carboxylate
PubChem CID23160643
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Nametert-butyl 3-[3-(5-ethyl-2-hydroxyphenyl)-3-oxopropanoyl]piperidine-1-carboxylate
SMILESCCc1ccc(O)c(C(=O)CC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C21H29NO5/c1-5-14-8-9-17(23)16(11-14)19(25)12-18(24)15-7-6-10-22(13-15)20(26)27-21(2,3)4/h8-9,11,15,23H,5-7,10,12-13H2,1-4H3
InChIKeyRMAQYVIJNQTYPZ-UHFFFAOYSA-N
XLogP3.74
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(2-aminoacetyl)piperidine-1-carboxylate
CID 82386816
methylidene-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-3-oxopropanoyl]oxidanium
CID 58853396
tert-butyl 3-[(2-hydroxy-5-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 84555372
tert-butyl 3-pentanoylpiperidine-1-carboxylate
CID 82092945
tert-butyl (3S)-3-[(2-ethylphenyl)carbamoyl]piperidine-1-carboxylate
CID 31263103
tert-butyl 3-(2-aminoacetyl)azepane-1-carboxylate
CID 83488550
tert-butyl 3-(2-methylsulfonylacetyl)piperidine-1-carboxylate
CID 53485471
tert-butyl (3S)-3-(2-cyanoacetyl)piperidine-1-carboxylate
CID 1448007
tert-butyl 3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)carbamoyl]piperidine-1-carboxylate
CID 84560312
tert-butyl 3-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51253317
tert-butyl 3-[ethyl-[(4-fluorophenyl)methyl]carbamoyl]piperidine-1-carboxylate
CID 71635208
tert-butyl (3R)-3-[(4-cyanophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 94044438

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(5-ethyl-2-hydroxyphenyl)-3-oxopropanoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-(5-ethyl-2-hydroxyphenyl)-3-oxopropanoyl]piperidine-1-carboxylate (CID 23160643) is tert-butyl 3-[3-(5-ethyl-2-hydroxyphenyl)-3-oxopropanoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(5-ethyl-2-hydroxyphenyl)-3-oxopropanoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(5-ethyl-2-hydroxyphenyl)-3-oxopropanoyl]piperidine-1-carboxylate is CCc1ccc(O)c(C(=O)CC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl 3-[3-(5-ethyl-2-hydroxyphenyl)-3-oxopropanoyl]piperidine-1-carboxylate?
The InChIKey is RMAQYVIJNQTYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO5/c1-5-14-8-9-17(23)16(11-14)19(25)12-18(24)15-7-6-10-22(13-15)20(26)27-21(2,3)4/h8-9,11,15,23H,5-7,10,12-13H2,1-4H3.
What are the key properties of tert-butyl 3-[3-(5-ethyl-2-hydroxyphenyl)-3-oxopropanoyl]piperidine-1-carboxylate?
tert-butyl 3-[3-(5-ethyl-2-hydroxyphenyl)-3-oxopropanoyl]piperidine-1-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(5-ethyl-2-hydroxyphenyl)-3-oxopropanoyl]piperidine-1-carboxylate is sourced from PubChem (CID 23160643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).