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

C19H21FN2O2 — CID 110202848

IUPAC2-(3-fluorophenyl)-1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone
SMILESCOC[C@@H]1CN(C(=O)Cc2cccc(F)c2)C[C@H]1c1ccncc1
InChIInChI=1S/C19H21FN2O2/c1-24-13-16-11-22(12-18(16)15-5-7-21-8-6-15)19(23)10-14-3-2-4-17(20)9-14/h2-9,16,18H,10-13H2,1H3/t16-,18-/m0/s1
InChIKeyNWZVLQZSMVOQJQ-WMZOPIPTSA-N
MW328.39 g/mol
LogP2.65
Rot. Bonds5

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

2-(3-fluorophenyl)-1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone (PubChem CID 110202848) has the molecular formula C19H21FN2O2 and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone
PubChem CID110202848
Molecular FormulaC19H21FN2O2
Molecular Weight328.39 g/mol
Exact Mass328.16
IUPAC Name2-(3-fluorophenyl)-1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone
SMILESCOC[C@@H]1CN(C(=O)Cc2cccc(F)c2)C[C@H]1c1ccncc1
InChIInChI=1S/C19H21FN2O2/c1-24-13-16-11-22(12-18(16)15-5-7-21-8-6-15)19(23)10-14-3-2-4-17(20)9-14/h2-9,16,18H,10-13H2,1H3/t16-,18-/m0/s1
InChIKeyNWZVLQZSMVOQJQ-WMZOPIPTSA-N
XLogP2.65
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3-fluorophenyl)-1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone (CID 110202848) is 2-(3-fluorophenyl)-1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-fluorophenyl)-1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3-fluorophenyl)-1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone is COC[C@@H]1CN(C(=O)Cc2cccc(F)c2)C[C@H]1c1ccncc1.
What is the InChIKey of 2-(3-fluorophenyl)-1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone?
The InChIKey is NWZVLQZSMVOQJQ-WMZOPIPTSA-N. The full InChI is InChI=1S/C19H21FN2O2/c1-24-13-16-11-22(12-18(16)15-5-7-21-8-6-15)19(23)10-14-3-2-4-17(20)9-14/h2-9,16,18H,10-13H2,1H3/t16-,18-/m0/s1.
What are the key properties of 2-(3-fluorophenyl)-1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone?
2-(3-fluorophenyl)-1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone has a molecular weight of 328.39 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 110202848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).