tert-butyl 4-hydroxy-4-[2-(3-methylbutanoyloxymethyl)phenyl]piperidine-1-carboxylate

C22H33NO5 — CID 71849914

IUPACtert-butyl 4-hydroxy-4-[2-(3-methylbutanoyloxymethyl)phenyl]piperidine-1-carboxylate
SMILESCC(C)CC(=O)OCc1ccccc1C1(O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H33NO5/c1-16(2)14-19(24)27-15-17-8-6-7-9-18(17)22(26)10-12-23(13-11-22)20(25)28-21(3,4)5/h6-9,16,26H,10-15H2,1-5H3
InChIKeyGPHPLYQLAUXEFT-UHFFFAOYSA-N
MW391.51 g/mol
LogP3.99
Rot. Bonds5

About tert-butyl 4-hydroxy-4-[2-(3-methylbutanoyloxymethyl)phenyl]piperidine-1-carboxylate

tert-butyl 4-hydroxy-4-[2-(3-methylbutanoyloxymethyl)phenyl]piperidine-1-carboxylate (PubChem CID 71849914) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-4-[2-(3-methylbutanoyloxymethyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-4-[2-(3-methylbutanoyloxymethyl)phenyl]piperidine-1-carboxylate
PubChem CID71849914
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Nametert-butyl 4-hydroxy-4-[2-(3-methylbutanoyloxymethyl)phenyl]piperidine-1-carboxylate
SMILESCC(C)CC(=O)OCc1ccccc1C1(O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H33NO5/c1-16(2)14-19(24)27-15-17-8-6-7-9-18(17)22(26)10-12-23(13-11-22)20(25)28-21(3,4)5/h6-9,16,26H,10-15H2,1-5H3
InChIKeyGPHPLYQLAUXEFT-UHFFFAOYSA-N
XLogP3.99
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[2-(3,3-dimethylbutanoyloxymethyl)phenyl]-4-hydroxypiperidine-1-carboxylate
CID 71849913
tert-butyl 4-[2-(tert-butylsulfanylmethyl)phenyl]-4-hydroxypiperidine-1-carboxylate
CID 10474870
tert-butyl 4-hydroxy-4-[2-(1-hydroxypropan-2-yl)phenyl]piperidine-1-carboxylate
CID 169137964
tert-butyl 4-(1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate
CID 71512889
tert-butyl 4-hydroxy-4-[2-(4-methylphenoxy)phenyl]piperidine-1-carboxylate
CID 69152676
tert-butyl 3-(2-chlorophenyl)-3-hydroxypyrrolidine-1-carboxylate
CID 170985255
tert-butyl 4-methyl-4-(3-methylbutanoyloxy)piperidine-1-carboxylate
CID 160869586
tert-butyl 4-(1-benzothiophen-7-yl)-4-hydroxypiperidine-1-carboxylate
CID 12045540
tert-butyl 4-hydroxy-4-[2-(trifluoromethoxy)phenyl]azepane-1-carboxylate
CID 90061321
tert-butyl (3R)-3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 70992618
ethyl 4-hydroxy-4-[2-(3-hydroxypropyl)phenyl]piperidine-1-carboxylate
CID 69136867
tert-butyl 4-(5-fluoro-2-phenylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 68683892

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-4-[2-(3-methylbutanoyloxymethyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-hydroxy-4-[2-(3-methylbutanoyloxymethyl)phenyl]piperidine-1-carboxylate (CID 71849914) is tert-butyl 4-hydroxy-4-[2-(3-methylbutanoyloxymethyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-hydroxy-4-[2-(3-methylbutanoyloxymethyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-hydroxy-4-[2-(3-methylbutanoyloxymethyl)phenyl]piperidine-1-carboxylate is CC(C)CC(=O)OCc1ccccc1C1(O)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-hydroxy-4-[2-(3-methylbutanoyloxymethyl)phenyl]piperidine-1-carboxylate?
The InChIKey is GPHPLYQLAUXEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO5/c1-16(2)14-19(24)27-15-17-8-6-7-9-18(17)22(26)10-12-23(13-11-22)20(25)28-21(3,4)5/h6-9,16,26H,10-15H2,1-5H3.
What are the key properties of tert-butyl 4-hydroxy-4-[2-(3-methylbutanoyloxymethyl)phenyl]piperidine-1-carboxylate?
tert-butyl 4-hydroxy-4-[2-(3-methylbutanoyloxymethyl)phenyl]piperidine-1-carboxylate has a molecular weight of 391.51 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-4-[2-(3-methylbutanoyloxymethyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 71849914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).