2-(4-fluorophenyl)-1-[(2S,3S)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone

C19H21FN2O2 — CID 97470815

IUPAC2-(4-fluorophenyl)-1-[(2S,3S)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESCO[C@H]1CCN(C(=O)Cc2ccc(F)cc2)[C@H]1Cc1ccncc1
InChIInChI=1S/C19H21FN2O2/c1-24-18-8-11-22(17(18)12-15-6-9-21-10-7-15)19(23)13-14-2-4-16(20)5-3-14/h2-7,9-10,17-18H,8,11-13H2,1H3/t17-,18-/m0/s1
InChIKeyMVKKZDTVHZKKBY-ROUUACIJSA-N
MW328.39 g/mol
LogP2.62
Rot. Bonds5

About 2-(4-fluorophenyl)-1-[(2S,3S)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone

2-(4-fluorophenyl)-1-[(2S,3S)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone (PubChem CID 97470815) has the molecular formula C19H21FN2O2 and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[(2S,3S)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[(2S,3S)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone
PubChem CID97470815
Molecular FormulaC19H21FN2O2
Molecular Weight328.39 g/mol
Exact Mass328.16
IUPAC Name2-(4-fluorophenyl)-1-[(2S,3S)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESCO[C@H]1CCN(C(=O)Cc2ccc(F)cc2)[C@H]1Cc1ccncc1
InChIInChI=1S/C19H21FN2O2/c1-24-18-8-11-22(17(18)12-15-6-9-21-10-7-15)19(23)13-14-2-4-16(20)5-3-14/h2-7,9-10,17-18H,8,11-13H2,1H3/t17-,18-/m0/s1
InChIKeyMVKKZDTVHZKKBY-ROUUACIJSA-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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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[(2S,3S)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)-1-[(2S,3S)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone (CID 97470815) is 2-(4-fluorophenyl)-1-[(2S,3S)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[(2S,3S)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)-1-[(2S,3S)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone is CO[C@H]1CCN(C(=O)Cc2ccc(F)cc2)[C@H]1Cc1ccncc1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[(2S,3S)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is MVKKZDTVHZKKBY-ROUUACIJSA-N. The full InChI is InChI=1S/C19H21FN2O2/c1-24-18-8-11-22(17(18)12-15-6-9-21-10-7-15)19(23)13-14-2-4-16(20)5-3-14/h2-7,9-10,17-18H,8,11-13H2,1H3/t17-,18-/m0/s1.
What are the key properties of 2-(4-fluorophenyl)-1-[(2S,3S)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone?
2-(4-fluorophenyl)-1-[(2S,3S)-3-methoxy-2-(pyridin-4-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-(4-fluorophenyl)-1-[(2S,3S)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 97470815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).