[(1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methylbutyl] N-(4-methoxyphenyl)carbamate

C19H22FNO5 — CID 23891232

IUPAC[(1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methylbutyl] N-(4-methoxyphenyl)carbamate
SMILESCOc1ccc(NC(=O)O[C@H](c2ccc(O)c(F)c2)[C@@H](C)CCO)cc1
InChIInChI=1S/C19H22FNO5/c1-12(9-10-22)18(13-3-8-17(23)16(20)11-13)26-19(24)21-14-4-6-15(25-2)7-5-14/h3-8,11-12,18,22-23H,9-10H2,1-2H3,(H,21,24)/t12-,18-/m0/s1
InChIKeyUDEPHXAOQZVMMB-SGTLLEGYSA-N
MW363.39 g/mol
LogP3.85
Rot. Bonds7

About [(1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methylbutyl] N-(4-methoxyphenyl)carbamate

[(1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methylbutyl] N-(4-methoxyphenyl)carbamate (PubChem CID 23891232) has the molecular formula C19H22FNO5 and a molecular weight of 363.39 g/mol. Its IUPAC name is [(1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methylbutyl] N-(4-methoxyphenyl)carbamate.

Molecular Properties

Compound Name[(1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methylbutyl] N-(4-methoxyphenyl)carbamate
PubChem CID23891232
Molecular FormulaC19H22FNO5
Molecular Weight363.39 g/mol
Exact Mass363.15
IUPAC Name[(1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methylbutyl] N-(4-methoxyphenyl)carbamate
SMILESCOc1ccc(NC(=O)O[C@H](c2ccc(O)c(F)c2)[C@@H](C)CCO)cc1
InChIInChI=1S/C19H22FNO5/c1-12(9-10-22)18(13-3-8-17(23)16(20)11-13)26-19(24)21-14-4-6-15(25-2)7-5-14/h3-8,11-12,18,22-23H,9-10H2,1-2H3,(H,21,24)/t12-,18-/m0/s1
InChIKeyUDEPHXAOQZVMMB-SGTLLEGYSA-N
XLogP3.85
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,2R)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methoxybutyl] N-(4-acetylphenyl)carbamate
CID 23807933
[(1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methoxybutyl] N-(4-methylsulfanylphenyl)carbamate
CID 23892225
[(1R,2R)-4-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-methylbutyl] N-(4-methylsulfanylphenyl)carbamate
CID 23863412
[(1S,2R)-4-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-methylbutyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23892351
(E,4R,5R)-5-(3-fluoro-4-hydroxyphenyl)-4-methyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid
CID 23836618
[(E,1R,2S)-7-(2-aminoanilino)-1-(3-fluoro-4-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23864884
[(1R,2S)-1-(3-hydroxy-4-methoxyphenyl)-2-methylbut-3-enyl] N-(4-methoxyphenyl)carbamate
CID 23863411
(E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-methylhept-2-enoic acid
CID 23920449
[(E,1R,2R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methoxy-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate
CID 23920734
[(E,1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate
CID 23864857
(E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-4-ethoxy-5-(3-fluoro-4-hydroxyphenyl)pent-2-enoic acid
CID 23892669
[(E,1R,2S)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
CID 23948583

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methylbutyl] N-(4-methoxyphenyl)carbamate?
The IUPAC name of [(1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methylbutyl] N-(4-methoxyphenyl)carbamate (CID 23891232) is [(1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methylbutyl] N-(4-methoxyphenyl)carbamate.
What is the SMILES notation for [(1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methylbutyl] N-(4-methoxyphenyl)carbamate?
The canonical SMILES for [(1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methylbutyl] N-(4-methoxyphenyl)carbamate is COc1ccc(NC(=O)O[C@H](c2ccc(O)c(F)c2)[C@@H](C)CCO)cc1.
What is the InChIKey of [(1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methylbutyl] N-(4-methoxyphenyl)carbamate?
The InChIKey is UDEPHXAOQZVMMB-SGTLLEGYSA-N. The full InChI is InChI=1S/C19H22FNO5/c1-12(9-10-22)18(13-3-8-17(23)16(20)11-13)26-19(24)21-14-4-6-15(25-2)7-5-14/h3-8,11-12,18,22-23H,9-10H2,1-2H3,(H,21,24)/t12-,18-/m0/s1.
What are the key properties of [(1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methylbutyl] N-(4-methoxyphenyl)carbamate?
[(1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methylbutyl] N-(4-methoxyphenyl)carbamate has a molecular weight of 363.39 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methylbutyl] N-(4-methoxyphenyl)carbamate is sourced from PubChem (CID 23891232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).