[(1R,2R)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methoxybutyl] N-(4-acetylphenyl)carbamate

C20H22FNO6 — CID 23807933

IUPAC[(1R,2R)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methoxybutyl] N-(4-acetylphenyl)carbamate
SMILESCO[C@H](CCO)[C@H](OC(=O)Nc1ccc(C(C)=O)cc1)c1ccc(O)c(F)c1
InChIInChI=1S/C20H22FNO6/c1-12(24)13-3-6-15(7-4-13)22-20(26)28-19(18(27-2)9-10-23)14-5-8-17(25)16(21)11-14/h3-8,11,18-19,23,25H,9-10H2,1-2H3,(H,22,26)/t18-,19-/m1/s1
InChIKeyXONPHERISMUKNB-RTBURBONSA-N
MW391.40 g/mol
LogP3.42
Rot. Bonds8

About [(1R,2R)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methoxybutyl] N-(4-acetylphenyl)carbamate

[(1R,2R)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methoxybutyl] N-(4-acetylphenyl)carbamate (PubChem CID 23807933) has the molecular formula C20H22FNO6 and a molecular weight of 391.40 g/mol. Its IUPAC name is [(1R,2R)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methoxybutyl] N-(4-acetylphenyl)carbamate.

Molecular Properties

Compound Name[(1R,2R)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methoxybutyl] N-(4-acetylphenyl)carbamate
PubChem CID23807933
Molecular FormulaC20H22FNO6
Molecular Weight391.40 g/mol
Exact Mass391.14
IUPAC Name[(1R,2R)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methoxybutyl] N-(4-acetylphenyl)carbamate
SMILESCO[C@H](CCO)[C@H](OC(=O)Nc1ccc(C(C)=O)cc1)c1ccc(O)c(F)c1
InChIInChI=1S/C20H22FNO6/c1-12(24)13-3-6-15(7-4-13)22-20(26)28-19(18(27-2)9-10-23)14-5-8-17(25)16(21)11-14/h3-8,11,18-19,23,25H,9-10H2,1-2H3,(H,22,26)/t18-,19-/m1/s1
InChIKeyXONPHERISMUKNB-RTBURBONSA-N
XLogP3.42
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methoxybutyl] N-(4-methylsulfanylphenyl)carbamate
CID 23892225
[(E,1R,2R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methoxy-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate
CID 23920734
[(1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methylbutyl] N-(4-methoxyphenyl)carbamate
CID 23891232
[(1R,2R)-2-ethoxy-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(4-acetylphenyl)carbamate
CID 23976999
(E,6S,7S)-7-[(4-acetylphenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid
CID 23865143
[(1S,2S)-1-(5-bromo-2-hydroxyphenyl)-4-hydroxy-2-phenoxybutyl] N-(4-acetylphenyl)carbamate
CID 23778853
(E,6R,7R)-7-[(4-acetylphenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-phenoxyhept-2-enoic acid
CID 23920428
[(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(3-hydroxy-4-methoxyphenyl)butyl] 2-sulfanylacetate
CID 23749547
[(1S,2S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxybutyl] N-(4-bromophenyl)carbamate
CID 23808312
1-(4-acetylphenyl)-3-(3-fluoro-4-hydroxyphenyl)urea
CID 64782791
[(E,1R,2R)-2-ethoxy-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-7-oxohept-5-enyl] N-phenylcarbamate
CID 23807938
(E,4R,5R)-5-(3-fluoro-4-hydroxyphenyl)-4-methyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid
CID 23836618

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methoxybutyl] N-(4-acetylphenyl)carbamate?
The IUPAC name of [(1R,2R)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methoxybutyl] N-(4-acetylphenyl)carbamate (CID 23807933) is [(1R,2R)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methoxybutyl] N-(4-acetylphenyl)carbamate.
What is the SMILES notation for [(1R,2R)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methoxybutyl] N-(4-acetylphenyl)carbamate?
The canonical SMILES for [(1R,2R)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methoxybutyl] N-(4-acetylphenyl)carbamate is CO[C@H](CCO)[C@H](OC(=O)Nc1ccc(C(C)=O)cc1)c1ccc(O)c(F)c1.
What is the InChIKey of [(1R,2R)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methoxybutyl] N-(4-acetylphenyl)carbamate?
The InChIKey is XONPHERISMUKNB-RTBURBONSA-N. The full InChI is InChI=1S/C20H22FNO6/c1-12(24)13-3-6-15(7-4-13)22-20(26)28-19(18(27-2)9-10-23)14-5-8-17(25)16(21)11-14/h3-8,11,18-19,23,25H,9-10H2,1-2H3,(H,22,26)/t18-,19-/m1/s1.
What are the key properties of [(1R,2R)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methoxybutyl] N-(4-acetylphenyl)carbamate?
[(1R,2R)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methoxybutyl] N-(4-acetylphenyl)carbamate has a molecular weight of 391.40 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methoxybutyl] N-(4-acetylphenyl)carbamate is sourced from PubChem (CID 23807933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).