[2-[(3R,4R)-4-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenyl] acetate

C19H19BrClNO2 — CID 59381226

IUPAC[2-[(3R,4R)-4-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenyl] acetate
SMILESCC(=O)Oc1ccc(Cl)cc1[C@@H]1CN(C)C[C@H]1c1ccccc1Br
InChIInChI=1S/C19H19BrClNO2/c1-12(23)24-19-8-7-13(21)9-15(19)17-11-22(2)10-16(17)14-5-3-4-6-18(14)20/h3-9,16-17H,10-11H2,1-2H3/t16-,17-/m0/s1
InChIKeyHSYVJWSHFFNGDL-IRXDYDNUSA-N
MW408.72 g/mol
LogP4.84
Rot. Bonds3

About [2-[(3R,4R)-4-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenyl] acetate

[2-[(3R,4R)-4-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenyl] acetate (PubChem CID 59381226) has the molecular formula C19H19BrClNO2 and a molecular weight of 408.72 g/mol. Its IUPAC name is [2-[(3R,4R)-4-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenyl] acetate.

Molecular Properties

Compound Name[2-[(3R,4R)-4-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenyl] acetate
PubChem CID59381226
Molecular FormulaC19H19BrClNO2
Molecular Weight408.72 g/mol
Exact Mass407.03
IUPAC Name[2-[(3R,4R)-4-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenyl] acetate
SMILESCC(=O)Oc1ccc(Cl)cc1[C@@H]1CN(C)C[C@H]1c1ccccc1Br
InChIInChI=1S/C19H19BrClNO2/c1-12(23)24-19-8-7-13(21)9-15(19)17-11-22(2)10-16(17)14-5-3-4-6-18(14)20/h3-9,16-17H,10-11H2,1-2H3/t16-,17-/m0/s1
InChIKeyHSYVJWSHFFNGDL-IRXDYDNUSA-N
XLogP4.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.72
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-[(3R,4R)-4-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(3R,4R)-4-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenyl] acetate?
The IUPAC name of [2-[(3R,4R)-4-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenyl] acetate (CID 59381226) is [2-[(3R,4R)-4-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenyl] acetate.
What is the SMILES notation for [2-[(3R,4R)-4-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenyl] acetate?
The canonical SMILES for [2-[(3R,4R)-4-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenyl] acetate is CC(=O)Oc1ccc(Cl)cc1[C@@H]1CN(C)C[C@H]1c1ccccc1Br.
What is the InChIKey of [2-[(3R,4R)-4-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenyl] acetate?
The InChIKey is HSYVJWSHFFNGDL-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H19BrClNO2/c1-12(23)24-19-8-7-13(21)9-15(19)17-11-22(2)10-16(17)14-5-3-4-6-18(14)20/h3-9,16-17H,10-11H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of [2-[(3R,4R)-4-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenyl] acetate?
[2-[(3R,4R)-4-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenyl] acetate has a molecular weight of 408.72 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R,4R)-4-(2-bromophenyl)-1-methylpyrrolidin-3-yl]-4-chlorophenyl] acetate is sourced from PubChem (CID 59381226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).