tert-butyl N-[(1S)-1-[4-(2,5-difluoro-4-hydroxyphenyl)phenyl]ethyl]carbamate

C19H21F2NO3 — CID 178085901

IUPACtert-butyl N-[(1S)-1-[4-(2,5-difluoro-4-hydroxyphenyl)phenyl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ccc(-c2cc(F)c(O)cc2F)cc1
InChIInChI=1S/C19H21F2NO3/c1-11(22-18(24)25-19(2,3)4)12-5-7-13(8-6-12)14-9-16(21)17(23)10-15(14)20/h5-11,23H,1-4H3,(H,22,24)/t11-/m0/s1
InChIKeyCZTRUBWCBYCPOP-NSHDSACASA-N
MW349.38 g/mol
LogP4.92
Rot. Bonds3

About tert-butyl N-[(1S)-1-[4-(2,5-difluoro-4-hydroxyphenyl)phenyl]ethyl]carbamate

tert-butyl N-[(1S)-1-[4-(2,5-difluoro-4-hydroxyphenyl)phenyl]ethyl]carbamate (PubChem CID 178085901) has the molecular formula C19H21F2NO3 and a molecular weight of 349.38 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-(2,5-difluoro-4-hydroxyphenyl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[4-(2,5-difluoro-4-hydroxyphenyl)phenyl]ethyl]carbamate
PubChem CID178085901
Molecular FormulaC19H21F2NO3
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Nametert-butyl N-[(1S)-1-[4-(2,5-difluoro-4-hydroxyphenyl)phenyl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ccc(-c2cc(F)c(O)cc2F)cc1
InChIInChI=1S/C19H21F2NO3/c1-11(22-18(24)25-19(2,3)4)12-5-7-13(8-6-12)14-9-16(21)17(23)10-15(14)20/h5-11,23H,1-4H3,(H,22,24)/t11-/m0/s1
InChIKeyCZTRUBWCBYCPOP-NSHDSACASA-N
XLogP4.92
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
tert-butyl N-[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamate
CID 86730150
tert-butyl N-[1-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 58393122
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane
CID 158971973
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
tert-butyl N-[1-(3-fluorophenyl)ethyl]carbamate
CID 63787966
tert-butyl N-[(1R)-1-(3-methyl-4-pyridin-4-ylphenyl)ethyl]carbamate
CID 143478940
tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate
CID 155299140
tert-butyl N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamate
CID 10516674
tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate
CID 59462304

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[4-(2,5-difluoro-4-hydroxyphenyl)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[4-(2,5-difluoro-4-hydroxyphenyl)phenyl]ethyl]carbamate (CID 178085901) is tert-butyl N-[(1S)-1-[4-(2,5-difluoro-4-hydroxyphenyl)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[4-(2,5-difluoro-4-hydroxyphenyl)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[4-(2,5-difluoro-4-hydroxyphenyl)phenyl]ethyl]carbamate is C[C@H](NC(=O)OC(C)(C)C)c1ccc(-c2cc(F)c(O)cc2F)cc1.
What is the InChIKey of tert-butyl N-[(1S)-1-[4-(2,5-difluoro-4-hydroxyphenyl)phenyl]ethyl]carbamate?
The InChIKey is CZTRUBWCBYCPOP-NSHDSACASA-N. The full InChI is InChI=1S/C19H21F2NO3/c1-11(22-18(24)25-19(2,3)4)12-5-7-13(8-6-12)14-9-16(21)17(23)10-15(14)20/h5-11,23H,1-4H3,(H,22,24)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[4-(2,5-difluoro-4-hydroxyphenyl)phenyl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[4-(2,5-difluoro-4-hydroxyphenyl)phenyl]ethyl]carbamate has a molecular weight of 349.38 g/mol, XLogP of 4.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[4-(2,5-difluoro-4-hydroxyphenyl)phenyl]ethyl]carbamate is sourced from PubChem (CID 178085901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).