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

C12H16N2O2 — CID 155875837

IUPAC1-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](O)[C@@H]1Cc1ccncc1
InChIInChI=1S/C12H16N2O2/c1-9(15)14-7-4-12(16)11(14)8-10-2-5-13-6-3-10/h2-3,5-6,11-12,16H,4,7-8H2,1H3/t11-,12-/m0/s1
InChIKeyWECHTEYHYZUQKC-RYUDHWBXSA-N
MW220.27 g/mol
LogP0.61
Rot. Bonds2

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

1-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone (PubChem CID 155875837) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone
PubChem CID155875837
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name1-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](O)[C@@H]1Cc1ccncc1
InChIInChI=1S/C12H16N2O2/c1-9(15)14-7-4-12(16)11(14)8-10-2-5-13-6-3-10/h2-3,5-6,11-12,16H,4,7-8H2,1H3/t11-,12-/m0/s1
InChIKeyWECHTEYHYZUQKC-RYUDHWBXSA-N
XLogP0.61
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cyclopropyl-[(2S,3R)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 97470356
[(2R,3R)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 124786378
(2-fluorophenyl)-[(2S,3R)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 97391924
1-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone
CID 97470784
(3-fluorophenyl)-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 97392021
(2S,3S)-1-[(1-methylpyrazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 97384267
(2S,3S)-N-[(3-fluorophenyl)methyl]-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155832353
1-[(2S,3R)-3-hydroxy-2-(phenylselanylmethyl)pyrrolidin-1-yl]ethanone
CID 11130280
(2R,3R)-1-(4-methoxyphenyl)sulfonyl-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 124799679
N-[(2S,3R)-1-(cyclopropanecarbonyl)-2-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methanesulfonamide
CID 97392150
(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide
CID 97470402
2-methoxy-1-[(2R,3R)-3-prop-2-enoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone
CID 124789186

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone (CID 155875837) is 1-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone is CC(=O)N1CC[C@H](O)[C@@H]1Cc1ccncc1.
What is the InChIKey of 1-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is WECHTEYHYZUQKC-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-9(15)14-7-4-12(16)11(14)8-10-2-5-13-6-3-10/h2-3,5-6,11-12,16H,4,7-8H2,1H3/t11-,12-/m0/s1.
What are the key properties of 1-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone?
1-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 220.27 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 155875837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).