tert-butyl N-[(2R)-2-hydroxy-2-(3-phenylmethoxyphenyl)ethyl]-N-methylcarbamate

C21H27NO4 — CID 121230643

IUPACtert-butyl N-[(2R)-2-hydroxy-2-(3-phenylmethoxyphenyl)ethyl]-N-methylcarbamate
SMILESCN(C[C@H](O)c1cccc(OCc2ccccc2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H27NO4/c1-21(2,3)26-20(24)22(4)14-19(23)17-11-8-12-18(13-17)25-15-16-9-6-5-7-10-16/h5-13,19,23H,14-15H2,1-4H3/t19-/m0/s1
InChIKeyLQTKRYLUIGBUEZ-IBGZPJMESA-N
MW357.45 g/mol
LogP4.17
Rot. Bonds6

About tert-butyl N-[(2R)-2-hydroxy-2-(3-phenylmethoxyphenyl)ethyl]-N-methylcarbamate

tert-butyl N-[(2R)-2-hydroxy-2-(3-phenylmethoxyphenyl)ethyl]-N-methylcarbamate (PubChem CID 121230643) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-hydroxy-2-(3-phenylmethoxyphenyl)ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-hydroxy-2-(3-phenylmethoxyphenyl)ethyl]-N-methylcarbamate
PubChem CID121230643
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Nametert-butyl N-[(2R)-2-hydroxy-2-(3-phenylmethoxyphenyl)ethyl]-N-methylcarbamate
SMILESCN(C[C@H](O)c1cccc(OCc2ccccc2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H27NO4/c1-21(2,3)26-20(24)22(4)14-19(23)17-11-8-12-18(13-17)25-15-16-9-6-5-7-10-16/h5-13,19,23H,14-15H2,1-4H3/t19-/m0/s1
InChIKeyLQTKRYLUIGBUEZ-IBGZPJMESA-N
XLogP4.17
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-3-(3-phenylmethoxyphenyl)propanamide
CID 68644594
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-phenylpropanoate
CID 67438948
tert-butyl N-methyl-N-[2-oxo-2-[[3-(phenoxymethyl)phenyl]methylamino]ethyl]carbamate
CID 56522271
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-methoxy-2-phenylacetate
CID 67440226
2-[hydroxy-(3-phenylmethoxyphenyl)methyl]butanoic acid
CID 67882455
tert-butyl N-(2-amino-2-phenylethyl)-N-methylcarbamate
CID 67066123
tert-butyl N-benzyl-N-[(2S)-2-hydroxy-2-phenylethyl]carbamate
CID 102250627
3,5-bis(3-phenylmethoxyphenyl)heptan-4-one
CID 139719265
tert-butyl N-[(2R)-3-(3-bromophenoxy)-2-hydroxypropyl]-N-methylcarbamate
CID 90426747
tert-butyl N-[benzenesulfonyl-(3-phenylmethoxyphenyl)methyl]carbamate
CID 71268083
1-(3-phenylmethoxyphenyl)propane-1,2-diol
CID 137375721
(2S)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 25417717

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-hydroxy-2-(3-phenylmethoxyphenyl)ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2R)-2-hydroxy-2-(3-phenylmethoxyphenyl)ethyl]-N-methylcarbamate (CID 121230643) is tert-butyl N-[(2R)-2-hydroxy-2-(3-phenylmethoxyphenyl)ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-hydroxy-2-(3-phenylmethoxyphenyl)ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-hydroxy-2-(3-phenylmethoxyphenyl)ethyl]-N-methylcarbamate is CN(C[C@H](O)c1cccc(OCc2ccccc2)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-2-hydroxy-2-(3-phenylmethoxyphenyl)ethyl]-N-methylcarbamate?
The InChIKey is LQTKRYLUIGBUEZ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27NO4/c1-21(2,3)26-20(24)22(4)14-19(23)17-11-8-12-18(13-17)25-15-16-9-6-5-7-10-16/h5-13,19,23H,14-15H2,1-4H3/t19-/m0/s1.
What are the key properties of tert-butyl N-[(2R)-2-hydroxy-2-(3-phenylmethoxyphenyl)ethyl]-N-methylcarbamate?
tert-butyl N-[(2R)-2-hydroxy-2-(3-phenylmethoxyphenyl)ethyl]-N-methylcarbamate has a molecular weight of 357.45 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-hydroxy-2-(3-phenylmethoxyphenyl)ethyl]-N-methylcarbamate is sourced from PubChem (CID 121230643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).