tert-butyl N-[[2-fluoro-6-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]carbamoyl]phenyl]methyl]carbamate

C22H27FN2O5 — CID 167920818

IUPACtert-butyl N-[[2-fluoro-6-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]carbamoyl]phenyl]methyl]carbamate
SMILESCOc1ccc(C(CO)NC(=O)c2cccc(F)c2CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H27FN2O5/c1-22(2,3)30-21(28)24-12-17-16(6-5-7-18(17)23)20(27)25-19(13-26)14-8-10-15(29-4)11-9-14/h5-11,19,26H,12-13H2,1-4H3,(H,24,28)(H,25,27)
InChIKeyXILCSSNRPZPORL-UHFFFAOYSA-N
MW418.47 g/mol
LogP3.32
Rot. Bonds7

About tert-butyl N-[[2-fluoro-6-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]carbamoyl]phenyl]methyl]carbamate

tert-butyl N-[[2-fluoro-6-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]carbamoyl]phenyl]methyl]carbamate (PubChem CID 167920818) has the molecular formula C22H27FN2O5 and a molecular weight of 418.47 g/mol. Its IUPAC name is tert-butyl N-[[2-fluoro-6-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-fluoro-6-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]carbamoyl]phenyl]methyl]carbamate
PubChem CID167920818
Molecular FormulaC22H27FN2O5
Molecular Weight418.47 g/mol
Exact Mass418.19
IUPAC Nametert-butyl N-[[2-fluoro-6-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]carbamoyl]phenyl]methyl]carbamate
SMILESCOc1ccc(C(CO)NC(=O)c2cccc(F)c2CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H27FN2O5/c1-22(2,3)30-21(28)24-12-17-16(6-5-7-18(17)23)20(27)25-19(13-26)14-8-10-15(29-4)11-9-14/h5-11,19,26H,12-13H2,1-4H3,(H,24,28)(H,25,27)
InChIKeyXILCSSNRPZPORL-UHFFFAOYSA-N
XLogP3.32
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[[2-[1-[2-(difluoromethoxy)phenyl]ethylcarbamoyl]-6-fluorophenyl]methyl]carbamate
CID 167936482
tert-butyl N-[2-[2-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]phenyl]ethyl]carbamate
CID 167869396
tert-butyl N-[(1R)-1-[4-(fluoromethoxy)phenyl]-2-hydroxyethyl]carbamate
CID 135263500
2-fluoro-N-(2-hydroxy-1-phenylethyl)benzamide
CID 3315693
2,3-difluoro-N-[1-(4-methoxyphenyl)ethyl]benzamide
CID 62865993
tert-butyl N-[(1R)-2-hydroxy-1-(4-methylsulfanylphenyl)ethyl]carbamate
CID 142503477
N-[(1S)-1-(4-methoxyphenyl)propyl]-2-methylbenzamide
CID 28979661
2-fluoro-N-[(1S)-1-(4-methoxyphenyl)-2-methylpropyl]benzamide
CID 9048819
tert-butyl N-[2-[(4-methoxybenzoyl)amino]ethyl]carbamate
CID 71505026
tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-hydroxyethyl]carbamate
CID 86328737
2-bromo-N-[1-(4-methoxyphenyl)propyl]benzamide
CID 51187408
tert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]carbamate
CID 125041772

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-fluoro-6-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-fluoro-6-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]carbamoyl]phenyl]methyl]carbamate (CID 167920818) is tert-butyl N-[[2-fluoro-6-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-fluoro-6-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-fluoro-6-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]carbamoyl]phenyl]methyl]carbamate is COc1ccc(C(CO)NC(=O)c2cccc(F)c2CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[[2-fluoro-6-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]carbamoyl]phenyl]methyl]carbamate?
The InChIKey is XILCSSNRPZPORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O5/c1-22(2,3)30-21(28)24-12-17-16(6-5-7-18(17)23)20(27)25-19(13-26)14-8-10-15(29-4)11-9-14/h5-11,19,26H,12-13H2,1-4H3,(H,24,28)(H,25,27).
What are the key properties of tert-butyl N-[[2-fluoro-6-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]carbamoyl]phenyl]methyl]carbamate?
tert-butyl N-[[2-fluoro-6-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]carbamoyl]phenyl]methyl]carbamate has a molecular weight of 418.47 g/mol, XLogP of 3.32, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-fluoro-6-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 167920818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).