tert-butyl 2-(1-benzyl-4-hydroxypiperidin-4-yl)acetate;ethane

C20H33NO3 — CID 177011643

IUPACtert-butyl 2-(1-benzyl-4-hydroxypiperidin-4-yl)acetate;ethane
SMILESCC.CC(C)(C)OC(=O)CC1(O)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H27NO3.C2H6/c1-17(2,3)22-16(20)13-18(21)9-11-19(12-10-18)14-15-7-5-4-6-8-15;1-2/h4-8,21H,9-14H2,1-3H3;1-2H3
InChIKeyYFEASGUGYDWBOL-UHFFFAOYSA-N
MW335.49 g/mol
LogP3.77
Rot. Bonds4

About tert-butyl 2-(1-benzyl-4-hydroxypiperidin-4-yl)acetate;ethane

tert-butyl 2-(1-benzyl-4-hydroxypiperidin-4-yl)acetate;ethane (PubChem CID 177011643) has the molecular formula C20H33NO3 and a molecular weight of 335.49 g/mol. Its IUPAC name is tert-butyl 2-(1-benzyl-4-hydroxypiperidin-4-yl)acetate;ethane.

Molecular Properties

Compound Nametert-butyl 2-(1-benzyl-4-hydroxypiperidin-4-yl)acetate;ethane
PubChem CID177011643
Molecular FormulaC20H33NO3
Molecular Weight335.49 g/mol
Exact Mass335.25
IUPAC Nametert-butyl 2-(1-benzyl-4-hydroxypiperidin-4-yl)acetate;ethane
SMILESCC.CC(C)(C)OC(=O)CC1(O)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H27NO3.C2H6/c1-17(2,3)22-16(20)13-18(21)9-11-19(12-10-18)14-15-7-5-4-6-8-15;1-2/h4-8,21H,9-14H2,1-3H3;1-2H3
InChIKeyYFEASGUGYDWBOL-UHFFFAOYSA-N
XLogP3.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-(1-benzyl-4-hydroxypiperidin-4-yl)acetate;ethane 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 2-(1-benzyl-3,3,4,5,5-pentahydroxypiperidin-4-yl)acetate
CID 171659293
tert-butyl 2-amino-2-(1-benzyl-4-hydroxypiperidin-4-yl)acetate
CID 69414976
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
2-(1-benzyl-4-hydroxypiperidin-4-yl)-1-phenylethanone;hydrobromide
CID 67119844
tert-butyl 9-benzyl-1,9-diazaspiro[5.5]undecane-1-carboxylate
CID 66545135
methyl 2-[1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]acetate
CID 164729551
tert-butyl 8-benzyl-1-methyl-1,3,8-triazaspiro[4.5]decane-3-carboxylate
CID 10641269
tert-butyl 9-benzyl-2,9-diazaspiro[4.6]undecane-2-carboxylate
CID 59818863
3-benzyl-3,9-diazaspiro[5.5]undecane;tert-butyl 9-benzyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 159956828
2-(1-benzyl-4-hydroxypiperidin-4-yl)-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 67119971
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
3-(1-benzyl-4-hydroxypiperidin-4-yl)propanoic acid
CID 66322768

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-benzyl-4-hydroxypiperidin-4-yl)acetate;ethane?
The IUPAC name of tert-butyl 2-(1-benzyl-4-hydroxypiperidin-4-yl)acetate;ethane (CID 177011643) is tert-butyl 2-(1-benzyl-4-hydroxypiperidin-4-yl)acetate;ethane.
What is the SMILES notation for tert-butyl 2-(1-benzyl-4-hydroxypiperidin-4-yl)acetate;ethane?
The canonical SMILES for tert-butyl 2-(1-benzyl-4-hydroxypiperidin-4-yl)acetate;ethane is CC.CC(C)(C)OC(=O)CC1(O)CCN(Cc2ccccc2)CC1.
What is the InChIKey of tert-butyl 2-(1-benzyl-4-hydroxypiperidin-4-yl)acetate;ethane?
The InChIKey is YFEASGUGYDWBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3.C2H6/c1-17(2,3)22-16(20)13-18(21)9-11-19(12-10-18)14-15-7-5-4-6-8-15;1-2/h4-8,21H,9-14H2,1-3H3;1-2H3.
What are the key properties of tert-butyl 2-(1-benzyl-4-hydroxypiperidin-4-yl)acetate;ethane?
tert-butyl 2-(1-benzyl-4-hydroxypiperidin-4-yl)acetate;ethane has a molecular weight of 335.49 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-benzyl-4-hydroxypiperidin-4-yl)acetate;ethane is sourced from PubChem (CID 177011643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).