1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-bromophenoxy)ethanone;hydrochloride

C18H20BrClN2O2 — CID 120747627

IUPAC1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-bromophenoxy)ethanone;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)COc2cccc(Br)c2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H19BrN2O2.ClH/c19-14-7-4-8-15(9-14)23-12-18(22)21-10-16(17(20)11-21)13-5-2-1-3-6-13;/h1-9,16-17H,10-12,20H2;1H/t16-,17+;/m0./s1
InChIKeyOFMIDUXNSJHOLL-MCJVGQIASA-N
MW411.73 g/mol
LogP3.20
Rot. Bonds4

About 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-bromophenoxy)ethanone;hydrochloride

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-bromophenoxy)ethanone;hydrochloride (PubChem CID 120747627) has the molecular formula C18H20BrClN2O2 and a molecular weight of 411.73 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-bromophenoxy)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-bromophenoxy)ethanone;hydrochloride
PubChem CID120747627
Molecular FormulaC18H20BrClN2O2
Molecular Weight411.73 g/mol
Exact Mass410.04
IUPAC Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-bromophenoxy)ethanone;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)COc2cccc(Br)c2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H19BrN2O2.ClH/c19-14-7-4-8-15(9-14)23-12-18(22)21-10-16(17(20)11-21)13-5-2-1-3-6-13;/h1-9,16-17H,10-12,20H2;1H/t16-,17+;/m0./s1
InChIKeyOFMIDUXNSJHOLL-MCJVGQIASA-N
XLogP3.20
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.73
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-bromophenoxy)ethanone;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenoxy)ethanone;hydrochloride
CID 120749831
N-[3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 120747954
1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone
CID 72907199
N-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-2-phenoxyacetamide
CID 120747606
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone
CID 120742673
1-[2-(3-bromophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63031622
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 120750346
1-[2-(3-bromophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119572
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(cyclopropylmethoxy)ethanone;hydrochloride
CID 120750141
4-(3-acetylphenoxy)-1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]butan-1-one
CID 120748950
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-phenylethoxy)ethanone;hydrochloride
CID 120746836
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-cyclohexyloxyethanone;hydrochloride
CID 120747939

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-bromophenoxy)ethanone;hydrochloride?
The IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-bromophenoxy)ethanone;hydrochloride (CID 120747627) is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-bromophenoxy)ethanone;hydrochloride.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-bromophenoxy)ethanone;hydrochloride?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-bromophenoxy)ethanone;hydrochloride is Cl.N[C@@H]1CN(C(=O)COc2cccc(Br)c2)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-bromophenoxy)ethanone;hydrochloride?
The InChIKey is OFMIDUXNSJHOLL-MCJVGQIASA-N. The full InChI is InChI=1S/C18H19BrN2O2.ClH/c19-14-7-4-8-15(9-14)23-12-18(22)21-10-16(17(20)11-21)13-5-2-1-3-6-13;/h1-9,16-17H,10-12,20H2;1H/t16-,17+;/m0./s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-bromophenoxy)ethanone;hydrochloride?
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-bromophenoxy)ethanone;hydrochloride has a molecular weight of 411.73 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-bromophenoxy)ethanone;hydrochloride is sourced from PubChem (CID 120747627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).