1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3-bromophenoxy)-2-phenylethanone;hydrochloride

C18H20BrClN2O2 — CID 119412168

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3-bromophenoxy)-2-phenylethanone;hydrochloride
SMILESCl.N[C@@H]1CCN(C(=O)C(Oc2cccc(Br)c2)c2ccccc2)C1
InChIInChI=1S/C18H19BrN2O2.ClH/c19-14-7-4-8-16(11-14)23-17(13-5-2-1-3-6-13)18(22)21-10-9-15(20)12-21;/h1-8,11,15,17H,9-10,12,20H2;1H/t15-,17?;/m1./s1
InChIKeyCCUPGOYFQKGTOQ-GKDMBGIGSA-N
MW411.73 g/mol
LogP3.55
Rot. Bonds4

About 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3-bromophenoxy)-2-phenylethanone;hydrochloride

1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3-bromophenoxy)-2-phenylethanone;hydrochloride (PubChem CID 119412168) has the molecular formula C18H20BrClN2O2 and a molecular weight of 411.73 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3-bromophenoxy)-2-phenylethanone;hydrochloride.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3-bromophenoxy)-2-phenylethanone;hydrochloride
PubChem CID119412168
Molecular FormulaC18H20BrClN2O2
Molecular Weight411.73 g/mol
Exact Mass410.04
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3-bromophenoxy)-2-phenylethanone;hydrochloride
SMILESCl.N[C@@H]1CCN(C(=O)C(Oc2cccc(Br)c2)c2ccccc2)C1
InChIInChI=1S/C18H19BrN2O2.ClH/c19-14-7-4-8-16(11-14)23-17(13-5-2-1-3-6-13)18(22)21-10-9-15(20)12-21;/h1-8,11,15,17H,9-10,12,20H2;1H/t15-,17?;/m1./s1
InChIKeyCCUPGOYFQKGTOQ-GKDMBGIGSA-N
XLogP3.55
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 ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-2-methoxy-2-phenylethanone;hydrochloride
CID 119413072
(3R)-1-[(2R)-2-phenoxy-2-phenylacetyl]pyrrolidine-3-carboxamide
CID 95580293
(2R)-2-(3-bromophenoxy)-2-phenylacetic acid
CID 42181032
1-[(3S)-3-aminopyrrolidin-1-yl]-2-hydroxy-2-phenylethanone
CID 115302102
1-(3-aminopyrrolidin-1-yl)-2-hydroxy-2-phenylethanone
CID 62068275
2-(3-bromophenoxy)-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 71998567
3-amino-N-(3-bromophenyl)pyrrolidine-1-carboxamide
CID 164946130
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-chlorophenoxy)propan-1-one;hydrochloride
CID 119934342
1-[4-(methylamino)piperidin-1-yl]-2-phenyl-2-(3-propan-2-ylphenoxy)ethanone
CID 119560633
(2R)-1-[(3S)-3-aminopiperidin-1-yl]-2-ethoxy-2-phenylethanone
CID 124593206
(2S)-1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-2-(3-bromophenoxy)propan-1-one
CID 124692166
(3-aminopiperidin-1-yl)-[2-(3-bromophenoxy)phenyl]methanone;hydrochloride
CID 119380458

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3-bromophenoxy)-2-phenylethanone;hydrochloride?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3-bromophenoxy)-2-phenylethanone;hydrochloride (CID 119412168) is 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3-bromophenoxy)-2-phenylethanone;hydrochloride.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3-bromophenoxy)-2-phenylethanone;hydrochloride?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3-bromophenoxy)-2-phenylethanone;hydrochloride is Cl.N[C@@H]1CCN(C(=O)C(Oc2cccc(Br)c2)c2ccccc2)C1.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3-bromophenoxy)-2-phenylethanone;hydrochloride?
The InChIKey is CCUPGOYFQKGTOQ-GKDMBGIGSA-N. The full InChI is InChI=1S/C18H19BrN2O2.ClH/c19-14-7-4-8-16(11-14)23-17(13-5-2-1-3-6-13)18(22)21-10-9-15(20)12-21;/h1-8,11,15,17H,9-10,12,20H2;1H/t15-,17?;/m1./s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3-bromophenoxy)-2-phenylethanone;hydrochloride?
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3-bromophenoxy)-2-phenylethanone;hydrochloride has a molecular weight of 411.73 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3-bromophenoxy)-2-phenylethanone;hydrochloride is sourced from PubChem (CID 119412168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).