1-(4-chlorophenyl)-3-[4-(2-methylpropoxy)piperidine-1-carbonyl]pyrrolidin-2-one

C20H27ClN2O3 — CID 86829976

IUPAC1-(4-chlorophenyl)-3-[4-(2-methylpropoxy)piperidine-1-carbonyl]pyrrolidin-2-one
SMILESCC(C)COC1CCN(C(=O)C2CCN(c3ccc(Cl)cc3)C2=O)CC1
InChIInChI=1S/C20H27ClN2O3/c1-14(2)13-26-17-7-10-22(11-8-17)19(24)18-9-12-23(20(18)25)16-5-3-15(21)4-6-16/h3-6,14,17-18H,7-13H2,1-2H3
InChIKeyVQXWJOVDMNDKKL-UHFFFAOYSA-N
MW378.90 g/mol
LogP3.36
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[4-(2-methylpropoxy)piperidine-1-carbonyl]pyrrolidin-2-one

1-(4-chlorophenyl)-3-[4-(2-methylpropoxy)piperidine-1-carbonyl]pyrrolidin-2-one (PubChem CID 86829976) has the molecular formula C20H27ClN2O3 and a molecular weight of 378.90 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-(2-methylpropoxy)piperidine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[4-(2-methylpropoxy)piperidine-1-carbonyl]pyrrolidin-2-one
PubChem CID86829976
Molecular FormulaC20H27ClN2O3
Molecular Weight378.90 g/mol
Exact Mass378.17
IUPAC Name1-(4-chlorophenyl)-3-[4-(2-methylpropoxy)piperidine-1-carbonyl]pyrrolidin-2-one
SMILESCC(C)COC1CCN(C(=O)C2CCN(c3ccc(Cl)cc3)C2=O)CC1
InChIInChI=1S/C20H27ClN2O3/c1-14(2)13-26-17-7-10-22(11-8-17)19(24)18-9-12-23(20(18)25)16-5-3-15(21)4-6-16/h3-6,14,17-18H,7-13H2,1-2H3
InChIKeyVQXWJOVDMNDKKL-UHFFFAOYSA-N
XLogP3.36
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.90
LogP ≤ 53.36
H-Bond Donors ≤ 50
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-(methylaminomethyl)piperidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one
CID 119547074
(3S)-1-[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 124703381
1-[1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354042
3-(4-methoxypiperidine-1-carbonyl)-1-phenylpyrrolidin-2-one
CID 45227938
3-[4-(methylamino)piperidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one
CID 119564103
(3S)-1-(4-chlorophenyl)-N-ethoxy-2-oxopyrrolidine-3-carboxamide
CID 94211690
1-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 110903002
1-(4-chlorophenyl)-3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 120994644
1-(4-chlorophenyl)-N,N-diethyl-2-oxopyrrolidine-3-carboxamide
CID 20964248
1-(4-propan-2-ylphenyl)-3-(4-prop-2-enylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 46062404
3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one;hydrochloride
CID 119542482
1-(4-chlorophenyl)-N-(2-hydroxy-2,3-dimethylbutyl)-2-oxopyrrolidine-3-carboxamide
CID 111483766

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[4-(2-methylpropoxy)piperidine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-(4-chlorophenyl)-3-[4-(2-methylpropoxy)piperidine-1-carbonyl]pyrrolidin-2-one (CID 86829976) is 1-(4-chlorophenyl)-3-[4-(2-methylpropoxy)piperidine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[4-(2-methylpropoxy)piperidine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-[4-(2-methylpropoxy)piperidine-1-carbonyl]pyrrolidin-2-one is CC(C)COC1CCN(C(=O)C2CCN(c3ccc(Cl)cc3)C2=O)CC1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[4-(2-methylpropoxy)piperidine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is VQXWJOVDMNDKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O3/c1-14(2)13-26-17-7-10-22(11-8-17)19(24)18-9-12-23(20(18)25)16-5-3-15(21)4-6-16/h3-6,14,17-18H,7-13H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-3-[4-(2-methylpropoxy)piperidine-1-carbonyl]pyrrolidin-2-one?
1-(4-chlorophenyl)-3-[4-(2-methylpropoxy)piperidine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 378.90 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[4-(2-methylpropoxy)piperidine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 86829976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).