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

C17H21ClN2O3 — CID 110903002

IUPAC1-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-2-one
SMILESO=C(C1CCN(c2ccc(Cl)cc2)C1=O)N1CCCC(CO)C1
InChIInChI=1S/C17H21ClN2O3/c18-13-3-5-14(6-4-13)20-9-7-15(17(20)23)16(22)19-8-1-2-12(10-19)11-21/h3-6,12,15,21H,1-2,7-11H2
InChIKeyNEAMJYIJAJDZCR-UHFFFAOYSA-N
MW336.82 g/mol
LogP1.92
Rot. Bonds3

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

1-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-2-one (PubChem CID 110903002) has the molecular formula C17H21ClN2O3 and a molecular weight of 336.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-2-one
PubChem CID110903002
Molecular FormulaC17H21ClN2O3
Molecular Weight336.82 g/mol
Exact Mass336.12
IUPAC Name1-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-2-one
SMILESO=C(C1CCN(c2ccc(Cl)cc2)C1=O)N1CCCC(CO)C1
InChIInChI=1S/C17H21ClN2O3/c18-13-3-5-14(6-4-13)20-9-7-15(17(20)23)16(22)19-8-1-2-12(10-19)11-21/h3-6,12,15,21H,1-2,7-11H2
InChIKeyNEAMJYIJAJDZCR-UHFFFAOYSA-N
XLogP1.92
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 51.92
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

(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-[(3S)-1-[(3S)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid
CID 124694731
1-(4-chlorophenyl)-3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 120994644
3-[3-(2-aminoethyl)piperidine-1-carbonyl]-1-(2,5-dichlorophenyl)pyrrolidin-2-one
CID 154841105
(3R)-N-(4-chlorophenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 9120034
1-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119167948
4-[3-(hydroxymethyl)piperidine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 110633189
3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one;hydrochloride
CID 119542482
(3S)-1-(4-chlorophenyl)-N-ethoxy-2-oxopyrrolidine-3-carboxamide
CID 94211690
1-(4-chlorophenyl)-3-(2-pyridin-4-ylazepane-1-carbonyl)pyrrolidin-2-one
CID 86829334
(3S)-1-(4-chlorophenyl)-N-cyclooctyl-2-oxopyrrolidine-3-carboxamide
CID 94079940

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-2-one (CID 110903002) is 1-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-2-one is O=C(C1CCN(c2ccc(Cl)cc2)C1=O)N1CCCC(CO)C1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is NEAMJYIJAJDZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O3/c18-13-3-5-14(6-4-13)20-9-7-15(17(20)23)16(22)19-8-1-2-12(10-19)11-21/h3-6,12,15,21H,1-2,7-11H2.
What are the key properties of 1-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-2-one?
1-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 336.82 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 110903002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).