methyl 2-(3-bromo-4-pyrrolidin-1-ylphenyl)-2-hydroxyacetate

C13H16BrNO3 — CID 117499401

IUPACmethyl 2-(3-bromo-4-pyrrolidin-1-ylphenyl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1ccc(N2CCCC2)c(Br)c1
InChIInChI=1S/C13H16BrNO3/c1-18-13(17)12(16)9-4-5-11(10(14)8-9)15-6-2-3-7-15/h4-5,8,12,16H,2-3,6-7H2,1H3
InChIKeyBNFYTIOWAHKKJG-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.26
Rot. Bonds3

About methyl 2-(3-bromo-4-pyrrolidin-1-ylphenyl)-2-hydroxyacetate

methyl 2-(3-bromo-4-pyrrolidin-1-ylphenyl)-2-hydroxyacetate (PubChem CID 117499401) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is methyl 2-(3-bromo-4-pyrrolidin-1-ylphenyl)-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-4-pyrrolidin-1-ylphenyl)-2-hydroxyacetate
PubChem CID117499401
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Namemethyl 2-(3-bromo-4-pyrrolidin-1-ylphenyl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1ccc(N2CCCC2)c(Br)c1
InChIInChI=1S/C13H16BrNO3/c1-18-13(17)12(16)9-4-5-11(10(14)8-9)15-6-2-3-7-15/h4-5,8,12,16H,2-3,6-7H2,1H3
InChIKeyBNFYTIOWAHKKJG-UHFFFAOYSA-N
XLogP2.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(azepan-1-yl)-3-bromophenyl]ethanol
CID 62907818
methyl 2-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-hydroxyacetate
CID 117481301
methyl 2-(3-bromo-4-methoxyphenyl)-2-hydroxyacetate
CID 62214467
1-(3-bromo-4-pyrrolidin-1-ylphenyl)-N-methylethanamine
CID 62908297
methyl 2-hydroxy-2-(5-methoxy-2-piperidin-1-ylphenyl)acetate
CID 117447811
methyl 2-(5-chloro-2-piperidin-1-ylphenyl)-2-hydroxyacetate
CID 117456058
methyl 2-[3-bromo-4-(dimethylamino)phenyl]-2-hydroxyacetate
CID 117464980
methyl 2-[3-bromo-4-(methoxymethyl)phenyl]-2-hydroxyacetate
CID 117466740
1-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]-N-methylpiperidine-3-carboxamide
CID 103196774
1-[4-[4-(1-aminoethyl)-2-bromophenyl]piperazin-1-yl]ethanone
CID 62907807
(1R)-1-[3-bromo-4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanol
CID 63370615
1-[4-[(1R)-1-aminoethyl]-2-bromophenyl]piperidine-3-carboxamide
CID 78936049

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromo-4-pyrrolidin-1-ylphenyl)-2-hydroxyacetate?
The IUPAC name of methyl 2-(3-bromo-4-pyrrolidin-1-ylphenyl)-2-hydroxyacetate (CID 117499401) is methyl 2-(3-bromo-4-pyrrolidin-1-ylphenyl)-2-hydroxyacetate.
What is the SMILES notation for methyl 2-(3-bromo-4-pyrrolidin-1-ylphenyl)-2-hydroxyacetate?
The canonical SMILES for methyl 2-(3-bromo-4-pyrrolidin-1-ylphenyl)-2-hydroxyacetate is COC(=O)C(O)c1ccc(N2CCCC2)c(Br)c1.
What is the InChIKey of methyl 2-(3-bromo-4-pyrrolidin-1-ylphenyl)-2-hydroxyacetate?
The InChIKey is BNFYTIOWAHKKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-18-13(17)12(16)9-4-5-11(10(14)8-9)15-6-2-3-7-15/h4-5,8,12,16H,2-3,6-7H2,1H3.
What are the key properties of methyl 2-(3-bromo-4-pyrrolidin-1-ylphenyl)-2-hydroxyacetate?
methyl 2-(3-bromo-4-pyrrolidin-1-ylphenyl)-2-hydroxyacetate has a molecular weight of 314.18 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromo-4-pyrrolidin-1-ylphenyl)-2-hydroxyacetate is sourced from PubChem (CID 117499401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).