2-(3-fluorophenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone

C19H21FN2O2 — CID 97391881

IUPAC2-(3-fluorophenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESCO[C@@H]1CCN(C(=O)Cc2cccc(F)c2)[C@H]1Cc1cccnc1
InChIInChI=1S/C19H21FN2O2/c1-24-18-7-9-22(17(18)11-15-5-3-8-21-13-15)19(23)12-14-4-2-6-16(20)10-14/h2-6,8,10,13,17-18H,7,9,11-12H2,1H3/t17-,18+/m0/s1
InChIKeyXDMMKVAOXFJMMX-ZWKOTPCHSA-N
MW328.39 g/mol
LogP2.62
Rot. Bonds5

About 2-(3-fluorophenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone

2-(3-fluorophenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone (PubChem CID 97391881) has the molecular formula C19H21FN2O2 and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone
PubChem CID97391881
Molecular FormulaC19H21FN2O2
Molecular Weight328.39 g/mol
Exact Mass328.16
IUPAC Name2-(3-fluorophenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESCO[C@@H]1CCN(C(=O)Cc2cccc(F)c2)[C@H]1Cc1cccnc1
InChIInChI=1S/C19H21FN2O2/c1-24-18-7-9-22(17(18)11-15-5-3-8-21-13-15)19(23)12-14-4-2-6-16(20)10-14/h2-6,8,10,13,17-18H,7,9,11-12H2,1H3/t17-,18+/m0/s1
InChIKeyXDMMKVAOXFJMMX-ZWKOTPCHSA-N
XLogP2.62
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 ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-fluorophenyl)-1-[(2S,3R)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155831230
1,3-benzodioxol-5-yl-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone
CID 97470213
1-[(2S,3S)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 97470514
[(2R,3R)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 124790437
1-[(3aR,5S,7aR)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(3-fluorophenyl)ethanone
CID 124796363
[(2S,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 97470131
N-[2-[(2R,3R)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 97470570
1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155849684
1-[(2S,3S)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone
CID 97470809
(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide
CID 97470675
1-[(2R,3R)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 155848371
(2R,3R)-N-cyclopropyl-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide
CID 125236994

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3-fluorophenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone (CID 97391881) is 2-(3-fluorophenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-fluorophenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3-fluorophenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone is CO[C@@H]1CCN(C(=O)Cc2cccc(F)c2)[C@H]1Cc1cccnc1.
What is the InChIKey of 2-(3-fluorophenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is XDMMKVAOXFJMMX-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H21FN2O2/c1-24-18-7-9-22(17(18)11-15-5-3-8-21-13-15)19(23)12-14-4-2-6-16(20)10-14/h2-6,8,10,13,17-18H,7,9,11-12H2,1H3/t17-,18+/m0/s1.
What are the key properties of 2-(3-fluorophenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone?
2-(3-fluorophenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 328.39 g/mol, XLogP of 2.62, 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-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 97391881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).