tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate

C27H36N2O4 — CID 11026789

IUPACtert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H36N2O4/c1-27(2,3)33-26(32)28(4)24(19-21-10-12-23(30)13-11-21)25(31)29-16-14-22(15-17-29)18-20-8-6-5-7-9-20/h5-13,22,24,30H,14-19H2,1-4H3/t24-/m0/s1
InChIKeyDQLVYSBJYHMBCY-DEOSSOPVSA-N
MW452.60 g/mol
LogP4.65
Rot. Bonds6

About tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 11026789) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID11026789
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Nametert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H36N2O4/c1-27(2,3)33-26(32)28(4)24(19-21-10-12-23(30)13-11-21)25(31)29-16-14-22(15-17-29)18-20-8-6-5-7-9-20/h5-13,22,24,30H,14-19H2,1-4H3/t24-/m0/s1
InChIKeyDQLVYSBJYHMBCY-DEOSSOPVSA-N
XLogP4.65
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate (CID 11026789) is tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is DQLVYSBJYHMBCY-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-27(2,3)33-26(32)28(4)24(19-21-10-12-23(30)13-11-21)25(31)29-16-14-22(15-17-29)18-20-8-6-5-7-9-20/h5-13,22,24,30H,14-19H2,1-4H3/t24-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 452.60 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 11026789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).