tert-butyl 2-[benzhydryl-(2-hydroxy-2-phenylethyl)amino]acetate

C27H31NO3 — CID 10364669

IUPACtert-butyl 2-[benzhydryl-(2-hydroxy-2-phenylethyl)amino]acetate
SMILESCC(C)(C)OC(=O)CN(CC(O)c1ccccc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H31NO3/c1-27(2,3)31-25(30)20-28(19-24(29)21-13-7-4-8-14-21)26(22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,24,26,29H,19-20H2,1-3H3
InChIKeyNXWUIQIYNLAGJR-UHFFFAOYSA-N
MW417.55 g/mol
LogP5.15
Rot. Bonds8

About tert-butyl 2-[benzhydryl-(2-hydroxy-2-phenylethyl)amino]acetate

tert-butyl 2-[benzhydryl-(2-hydroxy-2-phenylethyl)amino]acetate (PubChem CID 10364669) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is tert-butyl 2-[benzhydryl-(2-hydroxy-2-phenylethyl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[benzhydryl-(2-hydroxy-2-phenylethyl)amino]acetate
PubChem CID10364669
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Nametert-butyl 2-[benzhydryl-(2-hydroxy-2-phenylethyl)amino]acetate
SMILESCC(C)(C)OC(=O)CN(CC(O)c1ccccc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H31NO3/c1-27(2,3)31-25(30)20-28(19-24(29)21-13-7-4-8-14-21)26(22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,24,26,29H,19-20H2,1-3H3
InChIKeyNXWUIQIYNLAGJR-UHFFFAOYSA-N
XLogP5.15
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Benzenemethanol, alpha-((bis(phenylmethyl)amino)methyl)-
CID 48897
Difeterol
CID 208836
1-(2-Ethoxy-1-phenylethyl)-4-phenylpiperidin-4-ol
CID 44426817
2-Morpholino-1,1,2-triphenylethanol
CID 46885513
tert-butyl (2R,3S)-6-oxo-2,3-diphenylmorpholine-4-carboxylate
CID 981230
Benzyl (2S,3R)-(+)-6-oxo-2,3-diphenyl-4-morpholinecarboxylate
CID 981233
(2R,3S)-(-)-N-Z-6-oxo-2,3-diphenylmorpholine
CID 981238
Benzyl 6-oxo-2,3-diphenyl-4-morpholinecarboxylate
CID 3902786
tert-Butyl 6-oxo-2,3-diphenyl-4-morpholinecarboxylate
CID 4533742
1-(2-Methoxy-1-phenylethyl)-4-phenylpiperidin-4-ol
CID 44426816
1,1-Dimethylethyl (2S,3R)-6-oxo-2,3-diphenyl-4-morpholinecarboxylate
CID 981225
1-(4-Fluorophenyl)-2-morpholino-2-phenylethanol hydrochloride
CID 6603251

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[benzhydryl-(2-hydroxy-2-phenylethyl)amino]acetate?
The IUPAC name of tert-butyl 2-[benzhydryl-(2-hydroxy-2-phenylethyl)amino]acetate (CID 10364669) is tert-butyl 2-[benzhydryl-(2-hydroxy-2-phenylethyl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[benzhydryl-(2-hydroxy-2-phenylethyl)amino]acetate?
The canonical SMILES for tert-butyl 2-[benzhydryl-(2-hydroxy-2-phenylethyl)amino]acetate is CC(C)(C)OC(=O)CN(CC(O)c1ccccc1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl 2-[benzhydryl-(2-hydroxy-2-phenylethyl)amino]acetate?
The InChIKey is NXWUIQIYNLAGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO3/c1-27(2,3)31-25(30)20-28(19-24(29)21-13-7-4-8-14-21)26(22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,24,26,29H,19-20H2,1-3H3.
What are the key properties of tert-butyl 2-[benzhydryl-(2-hydroxy-2-phenylethyl)amino]acetate?
tert-butyl 2-[benzhydryl-(2-hydroxy-2-phenylethyl)amino]acetate has a molecular weight of 417.55 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[benzhydryl-(2-hydroxy-2-phenylethyl)amino]acetate is sourced from PubChem (CID 10364669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).