[1-[4-(3-bromo-2-methylphenoxy)phenyl]pyrrolidin-2-yl]methyl methanesulfonate

C19H22BrNO4S — CID 87262812

IUPAC[1-[4-(3-bromo-2-methylphenoxy)phenyl]pyrrolidin-2-yl]methyl methanesulfonate
SMILESCc1c(Br)cccc1Oc1ccc(N2CCCC2COS(C)(=O)=O)cc1
InChIInChI=1S/C19H22BrNO4S/c1-14-18(20)6-3-7-19(14)25-17-10-8-15(9-11-17)21-12-4-5-16(21)13-24-26(2,22)23/h3,6-11,16H,4-5,12-13H2,1-2H3
InChIKeyTUXUBJQQHORWHH-UHFFFAOYSA-N
MW440.36 g/mol
LogP4.49
Rot. Bonds6

About [1-[4-(3-bromo-2-methylphenoxy)phenyl]pyrrolidin-2-yl]methyl methanesulfonate

[1-[4-(3-bromo-2-methylphenoxy)phenyl]pyrrolidin-2-yl]methyl methanesulfonate (PubChem CID 87262812) has the molecular formula C19H22BrNO4S and a molecular weight of 440.36 g/mol. Its IUPAC name is [1-[4-(3-bromo-2-methylphenoxy)phenyl]pyrrolidin-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[1-[4-(3-bromo-2-methylphenoxy)phenyl]pyrrolidin-2-yl]methyl methanesulfonate
PubChem CID87262812
Molecular FormulaC19H22BrNO4S
Molecular Weight440.36 g/mol
Exact Mass439.05
IUPAC Name[1-[4-(3-bromo-2-methylphenoxy)phenyl]pyrrolidin-2-yl]methyl methanesulfonate
SMILESCc1c(Br)cccc1Oc1ccc(N2CCCC2COS(C)(=O)=O)cc1
InChIInChI=1S/C19H22BrNO4S/c1-14-18(20)6-3-7-19(14)25-17-10-8-15(9-11-17)21-12-4-5-16(21)13-24-26(2,22)23/h3,6-11,16H,4-5,12-13H2,1-2H3
InChIKeyTUXUBJQQHORWHH-UHFFFAOYSA-N
XLogP4.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.36
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2S)-1-[4-(3-bromophenoxy)phenyl]pyrrolidin-2-yl]acetic acid
CID 58218624
2-[(2R)-1-[4-(2-benzylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid
CID 58218592
2-[1-[4-(2,4-dimethylphenoxy)phenyl]pyrrolidin-2-yl]acetonitrile
CID 67085837
tert-butyl-[[(2S)-1-(4-methylphenyl)pyrrolidin-2-yl]methoxy]-diphenylsilane
CID 140928344
[(2R)-1-methylpyrrolidin-2-yl]methyl methanesulfonate
CID 58483914
[1-(2-nitrophenyl)piperidin-2-yl]methyl methanesulfonate
CID 175714126
[2-bromo-6-(4-methylsulfonylphenoxy)phenyl]methanamine
CID 114879942
N-[[1-(4-methylsulfonylphenyl)pyrrolidin-2-yl]methyl]ethanamine
CID 62592879
N-[[1-(4-methylsulfonylphenyl)piperidin-2-yl]methyl]cyclopropanamine
CID 62592004
2-(fluoromethyl)-1-[4-(1-methoxyethyl)phenyl]pyrrolidine
CID 145467315
4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]benzenesulfonic acid
CID 91451326
2-[1-(4-methoxyphenyl)pyrrolidin-2-yl]ethanol
CID 117028550

Frequently Asked Questions

What is the IUPAC name of [1-[4-(3-bromo-2-methylphenoxy)phenyl]pyrrolidin-2-yl]methyl methanesulfonate?
The IUPAC name of [1-[4-(3-bromo-2-methylphenoxy)phenyl]pyrrolidin-2-yl]methyl methanesulfonate (CID 87262812) is [1-[4-(3-bromo-2-methylphenoxy)phenyl]pyrrolidin-2-yl]methyl methanesulfonate.
What is the SMILES notation for [1-[4-(3-bromo-2-methylphenoxy)phenyl]pyrrolidin-2-yl]methyl methanesulfonate?
The canonical SMILES for [1-[4-(3-bromo-2-methylphenoxy)phenyl]pyrrolidin-2-yl]methyl methanesulfonate is Cc1c(Br)cccc1Oc1ccc(N2CCCC2COS(C)(=O)=O)cc1.
What is the InChIKey of [1-[4-(3-bromo-2-methylphenoxy)phenyl]pyrrolidin-2-yl]methyl methanesulfonate?
The InChIKey is TUXUBJQQHORWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO4S/c1-14-18(20)6-3-7-19(14)25-17-10-8-15(9-11-17)21-12-4-5-16(21)13-24-26(2,22)23/h3,6-11,16H,4-5,12-13H2,1-2H3.
What are the key properties of [1-[4-(3-bromo-2-methylphenoxy)phenyl]pyrrolidin-2-yl]methyl methanesulfonate?
[1-[4-(3-bromo-2-methylphenoxy)phenyl]pyrrolidin-2-yl]methyl methanesulfonate has a molecular weight of 440.36 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(3-bromo-2-methylphenoxy)phenyl]pyrrolidin-2-yl]methyl methanesulfonate is sourced from PubChem (CID 87262812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).