tert-butyl N-[(1R)-1-[4-chloro-2-fluoro-3-(4-fluorophenoxy)phenyl]propyl]carbamate

C20H22ClF2NO3 — CID 141369791

IUPACtert-butyl N-[(1R)-1-[4-chloro-2-fluoro-3-(4-fluorophenoxy)phenyl]propyl]carbamate
SMILESCC[C@@H](NC(=O)OC(C)(C)C)c1ccc(Cl)c(Oc2ccc(F)cc2)c1F
InChIInChI=1S/C20H22ClF2NO3/c1-5-16(24-19(25)27-20(2,3)4)14-10-11-15(21)18(17(14)23)26-13-8-6-12(22)7-9-13/h6-11,16H,5H2,1-4H3,(H,24,25)/t16-/m1/s1
InChIKeyIYSURJMOJFOENZ-MRXNPFEDSA-N
MW397.85 g/mol
LogP6.39
Rot. Bonds5

About tert-butyl N-[(1R)-1-[4-chloro-2-fluoro-3-(4-fluorophenoxy)phenyl]propyl]carbamate

tert-butyl N-[(1R)-1-[4-chloro-2-fluoro-3-(4-fluorophenoxy)phenyl]propyl]carbamate (PubChem CID 141369791) has the molecular formula C20H22ClF2NO3 and a molecular weight of 397.85 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[4-chloro-2-fluoro-3-(4-fluorophenoxy)phenyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[4-chloro-2-fluoro-3-(4-fluorophenoxy)phenyl]propyl]carbamate
PubChem CID141369791
Molecular FormulaC20H22ClF2NO3
Molecular Weight397.85 g/mol
Exact Mass397.13
IUPAC Nametert-butyl N-[(1R)-1-[4-chloro-2-fluoro-3-(4-fluorophenoxy)phenyl]propyl]carbamate
SMILESCC[C@@H](NC(=O)OC(C)(C)C)c1ccc(Cl)c(Oc2ccc(F)cc2)c1F
InChIInChI=1S/C20H22ClF2NO3/c1-5-16(24-19(25)27-20(2,3)4)14-10-11-15(21)18(17(14)23)26-13-8-6-12(22)7-9-13/h6-11,16H,5H2,1-4H3,(H,24,25)/t16-/m1/s1
InChIKeyIYSURJMOJFOENZ-MRXNPFEDSA-N
XLogP6.39
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.85
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(1R)-1-[4-chloro-2-fluoro-3-(4-fluorophenoxy)phenyl]propyl]carbamate with MolForge

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Related Compounds

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tert-butyl N-[2-amino-1-(2,4-difluoro-3-phenoxyphenyl)ethyl]carbamate
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tert-butyl N-[1-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]propyl]carbamate
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tert-butyl N-[1-[3-(5-aminopyridine-2-carbonyl)-4-chloro-2-fluorophenyl]propyl]carbamate
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tert-butyl N-[(1S)-1-(2-bromo-4-chlorophenyl)propyl]carbamate
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4-[6-chloro-2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoyl]penta-2,4-dienylidene-hydroxy-methylazanium
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tert-butyl N-[(1S)-1-(4-fluorophenyl)-4-oxohexyl]carbamate
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tert-butyl N-[(1R)-1-(2-hydroxyphenyl)propyl]carbamate
CID 52908303
tert-butyl N-[1-(3,5-difluorophenyl)propyl]carbamate
CID 123415013
N-(2-aminoethyl)-2-[[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]amino]propanamide
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tert-butyl N-[(1S)-1-(3-chloro-2-fluorophenyl)-3-oxopropyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[4-chloro-2-fluoro-3-(4-fluorophenoxy)phenyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-[4-chloro-2-fluoro-3-(4-fluorophenoxy)phenyl]propyl]carbamate (CID 141369791) is tert-butyl N-[(1R)-1-[4-chloro-2-fluoro-3-(4-fluorophenoxy)phenyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-[4-chloro-2-fluoro-3-(4-fluorophenoxy)phenyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[4-chloro-2-fluoro-3-(4-fluorophenoxy)phenyl]propyl]carbamate is CC[C@@H](NC(=O)OC(C)(C)C)c1ccc(Cl)c(Oc2ccc(F)cc2)c1F.
What is the InChIKey of tert-butyl N-[(1R)-1-[4-chloro-2-fluoro-3-(4-fluorophenoxy)phenyl]propyl]carbamate?
The InChIKey is IYSURJMOJFOENZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22ClF2NO3/c1-5-16(24-19(25)27-20(2,3)4)14-10-11-15(21)18(17(14)23)26-13-8-6-12(22)7-9-13/h6-11,16H,5H2,1-4H3,(H,24,25)/t16-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-[4-chloro-2-fluoro-3-(4-fluorophenoxy)phenyl]propyl]carbamate?
tert-butyl N-[(1R)-1-[4-chloro-2-fluoro-3-(4-fluorophenoxy)phenyl]propyl]carbamate has a molecular weight of 397.85 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-[4-chloro-2-fluoro-3-(4-fluorophenoxy)phenyl]propyl]carbamate is sourced from PubChem (CID 141369791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).