1-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone

C17H19N3O2 — CID 97470784

IUPAC1-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone
SMILESO=C(Cc1ccccn1)N1CC[C@H](O)[C@@H]1Cc1ccncc1
InChIInChI=1S/C17H19N3O2/c21-16-6-10-20(15(16)11-13-4-8-18-9-5-13)17(22)12-14-3-1-2-7-19-14/h1-5,7-9,15-16,21H,6,10-12H2/t15-,16-/m0/s1
InChIKeySEWDIXVLXZBGRZ-HOTGVXAUSA-N
MW297.36 g/mol
LogP1.22
Rot. Bonds4

About 1-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone

1-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone (PubChem CID 97470784) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 1-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone.

Molecular Properties

Compound Name1-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone
PubChem CID97470784
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name1-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone
SMILESO=C(Cc1ccccn1)N1CC[C@H](O)[C@@H]1Cc1ccncc1
InChIInChI=1S/C17H19N3O2/c21-16-6-10-20(15(16)11-13-4-8-18-9-5-13)17(22)12-14-3-1-2-7-19-14/h1-5,7-9,15-16,21H,6,10-12H2/t15-,16-/m0/s1
InChIKeySEWDIXVLXZBGRZ-HOTGVXAUSA-N
XLogP1.22
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S,3S)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone
CID 97470809
1-[(2S,3R)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)
CID 155826526
1-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone
CID 155875837
cyclopropyl-[(2S,3R)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 97470356
(2-fluorophenyl)-[(2S,3R)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 97391924
1-[(2R,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone
CID 124820733
1-(3,4-dihydroxypyrrolidin-1-yl)-2-pyridin-2-ylethanone
CID 106671158
[(2R,3R)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 124786378
1-[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-3-pyrimidin-5-ylpropan-1-one
CID 131688189
[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 171673279
1-[(2R,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-phenylethanone
CID 124821384
1-[(2S)-2-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]-2-pyridin-2-ylethanone
CID 125167186

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone?
The IUPAC name of 1-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone (CID 97470784) is 1-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone.
What is the SMILES notation for 1-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone?
The canonical SMILES for 1-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone is O=C(Cc1ccccn1)N1CC[C@H](O)[C@@H]1Cc1ccncc1.
What is the InChIKey of 1-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone?
The InChIKey is SEWDIXVLXZBGRZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H19N3O2/c21-16-6-10-20(15(16)11-13-4-8-18-9-5-13)17(22)12-14-3-1-2-7-19-14/h1-5,7-9,15-16,21H,6,10-12H2/t15-,16-/m0/s1.
What are the key properties of 1-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone?
1-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone has a molecular weight of 297.36 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone is sourced from PubChem (CID 97470784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).