tert-butyl 4-[3-[4-(4-hydroxy-3,3-dimethylbutanoyl)phenoxy]propyl]piperidine-1-carboxylate

C25H39NO5 — CID 159636919

IUPACtert-butyl 4-[3-[4-(4-hydroxy-3,3-dimethylbutanoyl)phenoxy]propyl]piperidine-1-carboxylate
SMILESCC(C)(CO)CC(=O)c1ccc(OCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C25H39NO5/c1-24(2,3)31-23(29)26-14-12-19(13-15-26)7-6-16-30-21-10-8-20(9-11-21)22(28)17-25(4,5)18-27/h8-11,19,27H,6-7,12-18H2,1-5H3
InChIKeyMPWATSIENJUNNX-UHFFFAOYSA-N
MW433.59 g/mol
LogP5.08
Rot. Bonds9

About tert-butyl 4-[3-[4-(4-hydroxy-3,3-dimethylbutanoyl)phenoxy]propyl]piperidine-1-carboxylate

tert-butyl 4-[3-[4-(4-hydroxy-3,3-dimethylbutanoyl)phenoxy]propyl]piperidine-1-carboxylate (PubChem CID 159636919) has the molecular formula C25H39NO5 and a molecular weight of 433.59 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-(4-hydroxy-3,3-dimethylbutanoyl)phenoxy]propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[4-(4-hydroxy-3,3-dimethylbutanoyl)phenoxy]propyl]piperidine-1-carboxylate
PubChem CID159636919
Molecular FormulaC25H39NO5
Molecular Weight433.59 g/mol
Exact Mass433.28
IUPAC Nametert-butyl 4-[3-[4-(4-hydroxy-3,3-dimethylbutanoyl)phenoxy]propyl]piperidine-1-carboxylate
SMILESCC(C)(CO)CC(=O)c1ccc(OCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C25H39NO5/c1-24(2,3)31-23(29)26-14-12-19(13-15-26)7-6-16-30-21-10-8-20(9-11-21)22(28)17-25(4,5)18-27/h8-11,19,27H,6-7,12-18H2,1-5H3
InChIKeyMPWATSIENJUNNX-UHFFFAOYSA-N
XLogP5.08
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.59
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 58808104
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
tert-butyl 4-[2-(4-ethylphenoxy)ethyl]piperidine-1-carboxylate
CID 143255517
tert-butyl 4-[2-(4-cyanophenoxy)ethyl]piperidine-1-carboxylate
CID 23034009
tert-butyl 4-[3-(3-fluoro-4-methylsulfinylphenoxy)propyl]piperidine-1-carboxylate
CID 59234126
tert-butyl 4-[3-[4-(1-methoxyethyl)-3-methylphenoxy]propyl]piperidine-1-carboxylate
CID 123723111
tert-butyl 4-[3-[4-(5-aminopentanoyl)-3-fluorophenoxy]propyl]piperidine-1-carboxylate
CID 153112175
tert-butyl 4-[3-(4,6-dimethylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate
CID 71634340
tert-butyl 4-(4-bromobutyl)piperidine-1-carboxylate;tert-butyl 4-[4-[4-[3-(4-isocyanophenoxy)propyl]piperazin-1-yl]butyl]piperidine-1-carboxylate;1-[3-(4-isocyanophenoxy)propyl]piperazine
CID 158679494
tert-butyl 4-[3-[4-[ethyl(hydroxy)carbamoyl]-3,5-difluorophenoxy]propyl]piperidine-1-carboxylate
CID 87261464
tert-butyl 4-phenacylpiperidine-1-carboxylate
CID 137373276
tert-butyl 3-[[4-(2-fluoroethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 155373878

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-(4-hydroxy-3,3-dimethylbutanoyl)phenoxy]propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[4-(4-hydroxy-3,3-dimethylbutanoyl)phenoxy]propyl]piperidine-1-carboxylate (CID 159636919) is tert-butyl 4-[3-[4-(4-hydroxy-3,3-dimethylbutanoyl)phenoxy]propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[4-(4-hydroxy-3,3-dimethylbutanoyl)phenoxy]propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[4-(4-hydroxy-3,3-dimethylbutanoyl)phenoxy]propyl]piperidine-1-carboxylate is CC(C)(CO)CC(=O)c1ccc(OCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[3-[4-(4-hydroxy-3,3-dimethylbutanoyl)phenoxy]propyl]piperidine-1-carboxylate?
The InChIKey is MPWATSIENJUNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO5/c1-24(2,3)31-23(29)26-14-12-19(13-15-26)7-6-16-30-21-10-8-20(9-11-21)22(28)17-25(4,5)18-27/h8-11,19,27H,6-7,12-18H2,1-5H3.
What are the key properties of tert-butyl 4-[3-[4-(4-hydroxy-3,3-dimethylbutanoyl)phenoxy]propyl]piperidine-1-carboxylate?
tert-butyl 4-[3-[4-(4-hydroxy-3,3-dimethylbutanoyl)phenoxy]propyl]piperidine-1-carboxylate has a molecular weight of 433.59 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[4-(4-hydroxy-3,3-dimethylbutanoyl)phenoxy]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 159636919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).