tert-butyl 4-[2-(3,3-dimethylbutanoyloxymethyl)phenyl]-4-hydroxypiperidine-1-carboxylate

C23H35NO5 — CID 71849913

IUPACtert-butyl 4-[2-(3,3-dimethylbutanoyloxymethyl)phenyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)CC(=O)OCc1ccccc1C1(O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H35NO5/c1-21(2,3)15-19(25)28-16-17-9-7-8-10-18(17)23(27)11-13-24(14-12-23)20(26)29-22(4,5)6/h7-10,27H,11-16H2,1-6H3
InChIKeyBDRJZXLAEIYAQQ-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.38
Rot. Bonds4

About tert-butyl 4-[2-(3,3-dimethylbutanoyloxymethyl)phenyl]-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-[2-(3,3-dimethylbutanoyloxymethyl)phenyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 71849913) has the molecular formula C23H35NO5 and a molecular weight of 405.54 g/mol. Its IUPAC name is tert-butyl 4-[2-(3,3-dimethylbutanoyloxymethyl)phenyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3,3-dimethylbutanoyloxymethyl)phenyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID71849913
Molecular FormulaC23H35NO5
Molecular Weight405.54 g/mol
Exact Mass405.25
IUPAC Nametert-butyl 4-[2-(3,3-dimethylbutanoyloxymethyl)phenyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)CC(=O)OCc1ccccc1C1(O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H35NO5/c1-21(2,3)15-19(25)28-16-17-9-7-8-10-18(17)23(27)11-13-24(14-12-23)20(26)29-22(4,5)6/h7-10,27H,11-16H2,1-6H3
InChIKeyBDRJZXLAEIYAQQ-UHFFFAOYSA-N
XLogP4.38
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[2-(3,3-dimethylbutanoyloxymethyl)phenyl]-4-hydroxypiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-hydroxy-4-[2-(3-methylbutanoyloxymethyl)phenyl]piperidine-1-carboxylate
CID 71849914
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-(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 spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylate
CID 146553615
tert-butyl 4-fluoro-4-(2-fluorophenyl)piperidine-1-carboxylate
CID 67059992

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3,3-dimethylbutanoyloxymethyl)phenyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3,3-dimethylbutanoyloxymethyl)phenyl]-4-hydroxypiperidine-1-carboxylate (CID 71849913) is tert-butyl 4-[2-(3,3-dimethylbutanoyloxymethyl)phenyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3,3-dimethylbutanoyloxymethyl)phenyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3,3-dimethylbutanoyloxymethyl)phenyl]-4-hydroxypiperidine-1-carboxylate is CC(C)(C)CC(=O)OCc1ccccc1C1(O)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-(3,3-dimethylbutanoyloxymethyl)phenyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is BDRJZXLAEIYAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO5/c1-21(2,3)15-19(25)28-16-17-9-7-8-10-18(17)23(27)11-13-24(14-12-23)20(26)29-22(4,5)6/h7-10,27H,11-16H2,1-6H3.
What are the key properties of tert-butyl 4-[2-(3,3-dimethylbutanoyloxymethyl)phenyl]-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-[2-(3,3-dimethylbutanoyloxymethyl)phenyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 405.54 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3,3-dimethylbutanoyloxymethyl)phenyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 71849913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).