N-(8-azabicyclo[3.2.1]octan-3-yl)-1-(2,5-dichlorophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride

C18H22Cl3N3O2 — CID 119457791

IUPACN-(8-azabicyclo[3.2.1]octan-3-yl)-1-(2,5-dichlorophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride
SMILESCl.O=C(NC1CC2CCC(C1)N2)C1CCN(c2cc(Cl)ccc2Cl)C1=O
InChIInChI=1S/C18H21Cl2N3O2.ClH/c19-10-1-4-15(20)16(7-10)23-6-5-14(18(23)25)17(24)22-13-8-11-2-3-12(9-13)21-11;/h1,4,7,11-14,21H,2-3,5-6,8-9H2,(H,22,24);1H
InChIKeyJWRARBOYDLSAEX-UHFFFAOYSA-N
MW418.75 g/mol
LogP3.17
Rot. Bonds3

About N-(8-azabicyclo[3.2.1]octan-3-yl)-1-(2,5-dichlorophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride

N-(8-azabicyclo[3.2.1]octan-3-yl)-1-(2,5-dichlorophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride (PubChem CID 119457791) has the molecular formula C18H22Cl3N3O2 and a molecular weight of 418.75 g/mol. Its IUPAC name is N-(8-azabicyclo[3.2.1]octan-3-yl)-1-(2,5-dichlorophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(8-azabicyclo[3.2.1]octan-3-yl)-1-(2,5-dichlorophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride
PubChem CID119457791
Molecular FormulaC18H22Cl3N3O2
Molecular Weight418.75 g/mol
Exact Mass417.08
IUPAC NameN-(8-azabicyclo[3.2.1]octan-3-yl)-1-(2,5-dichlorophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride
SMILESCl.O=C(NC1CC2CCC(C1)N2)C1CCN(c2cc(Cl)ccc2Cl)C1=O
InChIInChI=1S/C18H21Cl2N3O2.ClH/c19-10-1-4-15(20)16(7-10)23-6-5-14(18(23)25)17(24)22-13-8-11-2-3-12(9-13)21-11;/h1,4,7,11-14,21H,2-3,5-6,8-9H2,(H,22,24);1H
InChIKeyJWRARBOYDLSAEX-UHFFFAOYSA-N
XLogP3.17
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.75
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3,5-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 119457794
1-(3-chlorophenyl)-N-(4-hydroxycyclohexyl)-2-oxopyrrolidine-3-carboxamide
CID 111462855
2-[[1-(2,5-dichlorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid
CID 119171907
1-(3,4-dichlorophenyl)-2-oxo-N-piperidin-4-ylpyrrolidine-3-carboxamide
CID 119386103
(3S)-1-(4-chlorophenyl)-N-cyclooctyl-2-oxopyrrolidine-3-carboxamide
CID 94079940
(3R)-1-(2,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 93330664
4-[[1-(2,5-dichlorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]butanoic acid
CID 119172762
1-(2,5-dichlorophenyl)-N-(3-methyl-1,3-thiazol-2-ylidene)-2-oxopyrrolidine-3-carboxamide
CID 102555761
(3S)-1-(2,4-dichlorophenyl)-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-3-carboxamide
CID 93330668
N-(2-aminoethyl)-1-(3-chlorophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119383815
(3R)-N-[(2S)-butan-2-yl]-1-(2,4-dichlorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 93331026
1-(2,5-dichlorophenyl)-2-oxoazetidine-3-carboxamide
CID 142153821

Frequently Asked Questions

What is the IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-1-(2,5-dichlorophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-1-(2,5-dichlorophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride (CID 119457791) is N-(8-azabicyclo[3.2.1]octan-3-yl)-1-(2,5-dichlorophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(8-azabicyclo[3.2.1]octan-3-yl)-1-(2,5-dichlorophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-(8-azabicyclo[3.2.1]octan-3-yl)-1-(2,5-dichlorophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride is Cl.O=C(NC1CC2CCC(C1)N2)C1CCN(c2cc(Cl)ccc2Cl)C1=O.
What is the InChIKey of N-(8-azabicyclo[3.2.1]octan-3-yl)-1-(2,5-dichlorophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is JWRARBOYDLSAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O2.ClH/c19-10-1-4-15(20)16(7-10)23-6-5-14(18(23)25)17(24)22-13-8-11-2-3-12(9-13)21-11;/h1,4,7,11-14,21H,2-3,5-6,8-9H2,(H,22,24);1H.
What are the key properties of N-(8-azabicyclo[3.2.1]octan-3-yl)-1-(2,5-dichlorophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride?
N-(8-azabicyclo[3.2.1]octan-3-yl)-1-(2,5-dichlorophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 418.75 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-azabicyclo[3.2.1]octan-3-yl)-1-(2,5-dichlorophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 119457791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).