2-[5-bromo-2-[(3S)-3-[(3-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]ethanol

C18H21BrN2O2 — CID 166004483

IUPAC2-[5-bromo-2-[(3S)-3-[(3-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]ethanol
SMILESCc1cccnc1O[C@H]1CCN(c2ccc(Br)cc2CCO)C1
InChIInChI=1S/C18H21BrN2O2/c1-13-3-2-8-20-18(13)23-16-6-9-21(12-16)17-5-4-15(19)11-14(17)7-10-22/h2-5,8,11,16,22H,6-7,9-10,12H2,1H3/t16-/m0/s1
InChIKeyQJKNGMZULPIHQX-INIZCTEOSA-N
MW377.28 g/mol
LogP3.35
Rot. Bonds5

About 2-[5-bromo-2-[(3S)-3-[(3-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]ethanol

2-[5-bromo-2-[(3S)-3-[(3-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]ethanol (PubChem CID 166004483) has the molecular formula C18H21BrN2O2 and a molecular weight of 377.28 g/mol. Its IUPAC name is 2-[5-bromo-2-[(3S)-3-[(3-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]ethanol.

Molecular Properties

Compound Name2-[5-bromo-2-[(3S)-3-[(3-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]ethanol
PubChem CID166004483
Molecular FormulaC18H21BrN2O2
Molecular Weight377.28 g/mol
Exact Mass376.08
IUPAC Name2-[5-bromo-2-[(3S)-3-[(3-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]ethanol
SMILESCc1cccnc1O[C@H]1CCN(c2ccc(Br)cc2CCO)C1
InChIInChI=1S/C18H21BrN2O2/c1-13-3-2-8-20-18(13)23-16-6-9-21(12-16)17-5-4-15(19)11-14(17)7-10-22/h2-5,8,11,16,22H,6-7,9-10,12H2,1H3/t16-/m0/s1
InChIKeyQJKNGMZULPIHQX-INIZCTEOSA-N
XLogP3.35
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy-(4-methylphenyl)methyl]phenyl]ethanol
CID 156815413
2-[2-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]ethanol
CID 175337425
[5-(2-methoxyphenoxy)-2-[3-[(3-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]methanol
CID 170313388
2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(2-ethylphenyl)sulfanylphenyl]ethanol
CID 166004260
4-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-N-(4-fluorophenyl)-3-(2-hydroxyethyl)benzamide
CID 166683343
3-methyl-2-[(3S)-1-(4-phenylphenyl)pyrrolidin-3-yl]oxypyridine
CID 172635069
[6-[2-(methyliminomethyl)phenyl]-3-[(3S)-3-[(3-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol
CID 170384297
(2-chlorophenyl)-[3-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-(2-hydroxyethyl)phenyl]methanone
CID 156815577
[4-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(3-methylphenyl)methanone
CID 166683324
methyl 4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)benzoate
CID 156814660
[5-(3-chlorophenoxy)-2-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]methanol
CID 170313502
(2-ethylphenyl)-[4-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanol
CID 156814816

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-[(3S)-3-[(3-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]ethanol?
The IUPAC name of 2-[5-bromo-2-[(3S)-3-[(3-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]ethanol (CID 166004483) is 2-[5-bromo-2-[(3S)-3-[(3-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]ethanol.
What is the SMILES notation for 2-[5-bromo-2-[(3S)-3-[(3-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]ethanol?
The canonical SMILES for 2-[5-bromo-2-[(3S)-3-[(3-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]ethanol is Cc1cccnc1O[C@H]1CCN(c2ccc(Br)cc2CCO)C1.
What is the InChIKey of 2-[5-bromo-2-[(3S)-3-[(3-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]ethanol?
The InChIKey is QJKNGMZULPIHQX-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21BrN2O2/c1-13-3-2-8-20-18(13)23-16-6-9-21(12-16)17-5-4-15(19)11-14(17)7-10-22/h2-5,8,11,16,22H,6-7,9-10,12H2,1H3/t16-/m0/s1.
What are the key properties of 2-[5-bromo-2-[(3S)-3-[(3-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]ethanol?
2-[5-bromo-2-[(3S)-3-[(3-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]ethanol has a molecular weight of 377.28 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-[(3S)-3-[(3-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]ethanol is sourced from PubChem (CID 166004483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).