3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-(3-bromophenyl)pyrrolidin-2-one;hydrochloride

C18H25BrClN3O2 — CID 120820102

IUPAC3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-(3-bromophenyl)pyrrolidin-2-one;hydrochloride
SMILESCC1(C)CN(C(=O)C2CCN(c3cccc(Br)c3)C2=O)CCC1N.Cl
InChIInChI=1S/C18H24BrN3O2.ClH/c1-18(2)11-21(8-7-15(18)20)16(23)14-6-9-22(17(14)24)13-5-3-4-12(19)10-13;/h3-5,10,14-15H,6-9,11,20H2,1-2H3;1H
InChIKeyLGWZVAPGNNIBMT-UHFFFAOYSA-N
MW430.77 g/mol
LogP2.81
Rot. Bonds2

About 3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-(3-bromophenyl)pyrrolidin-2-one;hydrochloride

3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-(3-bromophenyl)pyrrolidin-2-one;hydrochloride (PubChem CID 120820102) has the molecular formula C18H25BrClN3O2 and a molecular weight of 430.77 g/mol. Its IUPAC name is 3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-(3-bromophenyl)pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-(3-bromophenyl)pyrrolidin-2-one;hydrochloride
PubChem CID120820102
Molecular FormulaC18H25BrClN3O2
Molecular Weight430.77 g/mol
Exact Mass429.08
IUPAC Name3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-(3-bromophenyl)pyrrolidin-2-one;hydrochloride
SMILESCC1(C)CN(C(=O)C2CCN(c3cccc(Br)c3)C2=O)CCC1N.Cl
InChIInChI=1S/C18H24BrN3O2.ClH/c1-18(2)11-21(8-7-15(18)20)16(23)14-6-9-22(17(14)24)13-5-3-4-12(19)10-13;/h3-5,10,14-15H,6-9,11,20H2,1-2H3;1H
InChIKeyLGWZVAPGNNIBMT-UHFFFAOYSA-N
XLogP2.81
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.77
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-(4-propan-2-ylphenyl)pyrrolidin-2-one
CID 120819107
(3S)-3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3-bromophenyl)pyrrolidin-2-one
CID 124611408
2-[4-[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]piperazin-1-yl]propanamide
CID 86955159
1-(3-bromophenyl)-3-(1,4-diazepane-1-carbonyl)pyrrolidin-2-one
CID 119415517
2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid
CID 119346670
(2R)-1-[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119372061
N-(2-amino-2-ethylbutyl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119640980
2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119349115
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-bromophenyl)cyclopentyl]methanone
CID 120818548
1-(3-bromophenyl)-N-[2-(methylamino)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 119501260
N-(3-aminopropyl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide
CID 119406084
N-(3-amino-2-methylpropyl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide
CID 119996993

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-(3-bromophenyl)pyrrolidin-2-one;hydrochloride?
The IUPAC name of 3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-(3-bromophenyl)pyrrolidin-2-one;hydrochloride (CID 120820102) is 3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-(3-bromophenyl)pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for 3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-(3-bromophenyl)pyrrolidin-2-one;hydrochloride?
The canonical SMILES for 3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-(3-bromophenyl)pyrrolidin-2-one;hydrochloride is CC1(C)CN(C(=O)C2CCN(c3cccc(Br)c3)C2=O)CCC1N.Cl.
What is the InChIKey of 3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-(3-bromophenyl)pyrrolidin-2-one;hydrochloride?
The InChIKey is LGWZVAPGNNIBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3O2.ClH/c1-18(2)11-21(8-7-15(18)20)16(23)14-6-9-22(17(14)24)13-5-3-4-12(19)10-13;/h3-5,10,14-15H,6-9,11,20H2,1-2H3;1H.
What are the key properties of 3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-(3-bromophenyl)pyrrolidin-2-one;hydrochloride?
3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-(3-bromophenyl)pyrrolidin-2-one;hydrochloride has a molecular weight of 430.77 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-(3-bromophenyl)pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 120820102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).