[2-(3-chloro-5-hydroxyphenyl)-4-fluorophenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid

C19H20ClFN2O3 — CID 121411471

IUPAC[2-(3-chloro-5-hydroxyphenyl)-4-fluorophenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid
SMILESCN1CCC[C@H]1CN(C(=O)O)c1ccc(F)cc1-c1cc(O)cc(Cl)c1
InChIInChI=1S/C19H20ClFN2O3/c1-22-6-2-3-15(22)11-23(19(25)26)18-5-4-14(21)10-17(18)12-7-13(20)9-16(24)8-12/h4-5,7-10,15,24H,2-3,6,11H2,1H3,(H,25,26)/t15-/m0/s1
InChIKeyMPXAGSIEEHPEDT-HNNXBMFYSA-N
MW378.83 g/mol
LogP4.43
Rot. Bonds4

About [2-(3-chloro-5-hydroxyphenyl)-4-fluorophenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid

[2-(3-chloro-5-hydroxyphenyl)-4-fluorophenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid (PubChem CID 121411471) has the molecular formula C19H20ClFN2O3 and a molecular weight of 378.83 g/mol. Its IUPAC name is [2-(3-chloro-5-hydroxyphenyl)-4-fluorophenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid.

Molecular Properties

Compound Name[2-(3-chloro-5-hydroxyphenyl)-4-fluorophenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid
PubChem CID121411471
Molecular FormulaC19H20ClFN2O3
Molecular Weight378.83 g/mol
Exact Mass378.11
IUPAC Name[2-(3-chloro-5-hydroxyphenyl)-4-fluorophenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid
SMILESCN1CCC[C@H]1CN(C(=O)O)c1ccc(F)cc1-c1cc(O)cc(Cl)c1
InChIInChI=1S/C19H20ClFN2O3/c1-22-6-2-3-15(22)11-23(19(25)26)18-5-4-14(21)10-17(18)12-7-13(20)9-16(24)8-12/h4-5,7-10,15,24H,2-3,6,11H2,1H3,(H,25,26)/t15-/m0/s1
InChIKeyMPXAGSIEEHPEDT-HNNXBMFYSA-N
XLogP4.43
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.83
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[4-chloro-2-(3-chloro-5-fluorophenyl)phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid
CID 121411194
[2-(3-fluorophenyl)phenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid
CID 121411237
[2-(3-chlorophenyl)-4-methoxyphenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid
CID 121411430
[2-[3-chloro-5-(trifluoromethyl)phenyl]-4-fluorophenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid
CID 121411390
[2-(2,4-dichlorophenyl)phenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid
CID 121411435
[2-(3-fluorophenyl)-4-methylphenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid
CID 121411233
[2-(3-chlorophenyl)-4-(trifluoromethyl)phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid
CID 121411190
[4-fluoro-2-(3-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
CID 121411324
[2-(3-chloro-5-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
CID 121411224
[(3S)-1-methylpyrrolidin-3-yl] N-[2-(3,5-dichlorophenyl)-4-fluorophenyl]-N-methylcarbamate
CID 140725176
[2-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid
CID 121411500
[4-fluoro-2-(3-methylphenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
CID 121411373

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-5-hydroxyphenyl)-4-fluorophenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid?
The IUPAC name of [2-(3-chloro-5-hydroxyphenyl)-4-fluorophenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid (CID 121411471) is [2-(3-chloro-5-hydroxyphenyl)-4-fluorophenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid.
What is the SMILES notation for [2-(3-chloro-5-hydroxyphenyl)-4-fluorophenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid?
The canonical SMILES for [2-(3-chloro-5-hydroxyphenyl)-4-fluorophenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid is CN1CCC[C@H]1CN(C(=O)O)c1ccc(F)cc1-c1cc(O)cc(Cl)c1.
What is the InChIKey of [2-(3-chloro-5-hydroxyphenyl)-4-fluorophenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid?
The InChIKey is MPXAGSIEEHPEDT-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20ClFN2O3/c1-22-6-2-3-15(22)11-23(19(25)26)18-5-4-14(21)10-17(18)12-7-13(20)9-16(24)8-12/h4-5,7-10,15,24H,2-3,6,11H2,1H3,(H,25,26)/t15-/m0/s1.
What are the key properties of [2-(3-chloro-5-hydroxyphenyl)-4-fluorophenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid?
[2-(3-chloro-5-hydroxyphenyl)-4-fluorophenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid has a molecular weight of 378.83 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-5-hydroxyphenyl)-4-fluorophenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid is sourced from PubChem (CID 121411471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).