1-[2-(4-chlorophenoxy)acetyl]pyrrolidine-2-carbaldehyde

C13H14ClNO3 — CID 82023446

IUPAC1-[2-(4-chlorophenoxy)acetyl]pyrrolidine-2-carbaldehyde
SMILESO=CC1CCCN1C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNO3/c14-10-3-5-12(6-4-10)18-9-13(17)15-7-1-2-11(15)8-16/h3-6,8,11H,1-2,7,9H2
InChIKeyYBLMOILIESMNBN-UHFFFAOYSA-N
MW267.71 g/mol
LogP1.91
Rot. Bonds4

About 1-[2-(4-chlorophenoxy)acetyl]pyrrolidine-2-carbaldehyde

1-[2-(4-chlorophenoxy)acetyl]pyrrolidine-2-carbaldehyde (PubChem CID 82023446) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)acetyl]pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)acetyl]pyrrolidine-2-carbaldehyde
PubChem CID82023446
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name1-[2-(4-chlorophenoxy)acetyl]pyrrolidine-2-carbaldehyde
SMILESO=CC1CCCN1C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNO3/c14-10-3-5-12(6-4-10)18-9-13(17)15-7-1-2-11(15)8-16/h3-6,8,11H,1-2,7,9H2
InChIKeyYBLMOILIESMNBN-UHFFFAOYSA-N
XLogP1.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]propan-2-one
CID 79540089
1-[2-(4-chlorophenoxy)acetyl]azepane-2-carboxylic acid
CID 64559752
2-(4-chlorophenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119650438
1-[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 97417120
2-(4-chlorophenoxy)-1-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]ethanone;hydrochloride
CID 52985039
2-(4-chlorophenoxy)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 62535016
2-(4-chlorophenoxy)-1-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 91776713
[2-(2-formylpyrrolidin-1-yl)-2-oxoethyl] cyanate
CID 143100877
2-(4-chlorophenoxy)-1-[4-[1-(cyclohexanecarbonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]ethanone
CID 55887148
1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]-2-phenoxyethanone
CID 110638734
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108536476
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108547312

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)acetyl]pyrrolidine-2-carbaldehyde?
The IUPAC name of 1-[2-(4-chlorophenoxy)acetyl]pyrrolidine-2-carbaldehyde (CID 82023446) is 1-[2-(4-chlorophenoxy)acetyl]pyrrolidine-2-carbaldehyde.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)acetyl]pyrrolidine-2-carbaldehyde?
The canonical SMILES for 1-[2-(4-chlorophenoxy)acetyl]pyrrolidine-2-carbaldehyde is O=CC1CCCN1C(=O)COc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenoxy)acetyl]pyrrolidine-2-carbaldehyde?
The InChIKey is YBLMOILIESMNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c14-10-3-5-12(6-4-10)18-9-13(17)15-7-1-2-11(15)8-16/h3-6,8,11H,1-2,7,9H2.
What are the key properties of 1-[2-(4-chlorophenoxy)acetyl]pyrrolidine-2-carbaldehyde?
1-[2-(4-chlorophenoxy)acetyl]pyrrolidine-2-carbaldehyde has a molecular weight of 267.71 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)acetyl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 82023446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).