2-(2-chlorophenyl)-1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone

C19H21ClN2O2 — CID 110202888

IUPAC2-(2-chlorophenyl)-1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone
SMILESCOC[C@@H]1CN(C(=O)Cc2ccccc2Cl)C[C@H]1c1ccncc1
InChIInChI=1S/C19H21ClN2O2/c1-24-13-16-11-22(12-17(16)14-6-8-21-9-7-14)19(23)10-15-4-2-3-5-18(15)20/h2-9,16-17H,10-13H2,1H3/t16-,17-/m0/s1
InChIKeyHTERMEKFVJXLTF-IRXDYDNUSA-N
MW344.84 g/mol
LogP3.17
Rot. Bonds5

About 2-(2-chlorophenyl)-1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone

2-(2-chlorophenyl)-1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone (PubChem CID 110202888) has the molecular formula C19H21ClN2O2 and a molecular weight of 344.84 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chlorophenyl)-1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone
PubChem CID110202888
Molecular FormulaC19H21ClN2O2
Molecular Weight344.84 g/mol
Exact Mass344.13
IUPAC Name2-(2-chlorophenyl)-1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone
SMILESCOC[C@@H]1CN(C(=O)Cc2ccccc2Cl)C[C@H]1c1ccncc1
InChIInChI=1S/C19H21ClN2O2/c1-24-13-16-11-22(12-17(16)14-6-8-21-9-7-14)19(23)10-15-4-2-3-5-18(15)20/h2-9,16-17H,10-13H2,1H3/t16-,17-/m0/s1
InChIKeyHTERMEKFVJXLTF-IRXDYDNUSA-N
XLogP3.17
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-chlorophenyl)[4-(1H-pyrrol-1-yl)piperidino]methanone
CID 2822453
[1-(4-Chlorophenyl)cyclopropyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 11515377
[1-(4-Chlorophenyl)cyclopropyl]-(3-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 11716851
Ethyl 4-(4-chlorobenzyl)-1-(3-pyridin-4-ylpropanoyl)piperidine-4-carboxylate
CID 16190892
2-(4-Chlorophenyl)-1-[4-(2-methylpropyl)piperazin-1-yl]-2-pyridin-3-ylethanone
CID 76324754
2-(2-Chlorophenyl)-1-[3-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one
CID 122243171
1-[(2S)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(5-methyl-3-pyridinyl)ethanone
CID 170456632
2-(4-Chlorophenyl)-1-[4-(2-methoxyethyl)piperazin-1-yl]-2-pyridin-3-ylethanone
CID 76335559
2-(3-Fluorophenyl)-1-[3-(methoxymethyl)-4-(pyridin-4-YL)pyrrolidin-1-YL]ethan-1-one
CID 110202848
Ethyl 4-(4-chlorobenzyl)-1-(3-pyridin-3-ylpropanoyl)piperidine-4-carboxylate
CID 16190628
(3S,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
CID 70772443
2-(2-Chloro-6-fluorophenyl)-1-[3-(hydroxymethyl)-4-(pyridin-4-YL)pyrrolidin-1-YL]ethan-1-one
CID 110202643

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2-chlorophenyl)-1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone (CID 110202888) is 2-(2-chlorophenyl)-1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chlorophenyl)-1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2-chlorophenyl)-1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone is COC[C@@H]1CN(C(=O)Cc2ccccc2Cl)C[C@H]1c1ccncc1.
What is the InChIKey of 2-(2-chlorophenyl)-1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone?
The InChIKey is HTERMEKFVJXLTF-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H21ClN2O2/c1-24-13-16-11-22(12-17(16)14-6-8-21-9-7-14)19(23)10-15-4-2-3-5-18(15)20/h2-9,16-17H,10-13H2,1H3/t16-,17-/m0/s1.
What are the key properties of 2-(2-chlorophenyl)-1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone?
2-(2-chlorophenyl)-1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone has a molecular weight of 344.84 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 110202888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).