[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[2-(2-phenylethylsulfanyl)-3-pyridinyl]methanone

C20H24N2O3S — CID 133268360

IUPAC[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[2-(2-phenylethylsulfanyl)-3-pyridinyl]methanone
SMILESCCO[C@@H]1CN(C(=O)c2cccnc2SCCc2ccccc2)C[C@H]1O
InChIInChI=1S/C20H24N2O3S/c1-2-25-18-14-22(13-17(18)23)20(24)16-9-6-11-21-19(16)26-12-10-15-7-4-3-5-8-15/h3-9,11,17-18,23H,2,10,12-14H2,1H3/t17-,18-/m1/s1
InChIKeyFEHCSYIPRQCNOV-QZTJIDSGSA-N
MW372.49 g/mol
LogP2.64
Rot. Bonds7

About [(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[2-(2-phenylethylsulfanyl)-3-pyridinyl]methanone

[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[2-(2-phenylethylsulfanyl)-3-pyridinyl]methanone (PubChem CID 133268360) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is [(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[2-(2-phenylethylsulfanyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[2-(2-phenylethylsulfanyl)-3-pyridinyl]methanone
PubChem CID133268360
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[2-(2-phenylethylsulfanyl)-3-pyridinyl]methanone
SMILESCCO[C@@H]1CN(C(=O)c2cccnc2SCCc2ccccc2)C[C@H]1O
InChIInChI=1S/C20H24N2O3S/c1-2-25-18-14-22(13-17(18)23)20(24)16-9-6-11-21-19(16)26-12-10-15-7-4-3-5-8-15/h3-9,11,17-18,23H,2,10,12-14H2,1H3/t17-,18-/m1/s1
InChIKeyFEHCSYIPRQCNOV-QZTJIDSGSA-N
XLogP2.64
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[2-(2-phenylethylsulfanyl)-3-pyridinyl]methanone with MolForge

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Related Compounds

[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[2-(2-phenylethylsulfanyl)-3-pyridinyl]methanone
CID 91774525
[3-(2-hydroxyethyl)piperidin-1-yl]-[2-(2-phenylethylsulfanyl)-3-pyridinyl]methanone
CID 24964973
[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(2-phenylethylsulfanyl)-3-pyridinyl]methanone
CID 91788833
(2-amino-4-phenylpyrimidin-5-yl)-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone
CID 133266763
8-[2-(2-phenylethylsulfanyl)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
CID 91777588
[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-propylpyrimidin-5-yl)methanone
CID 91793013
[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone
CID 91771542
ethyl 1-(2-propylsulfanylpyridine-3-carbonyl)piperidine-4-carboxylate
CID 44760758
[1-(2-chlorobenzoyl)piperidin-4-yl]-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone
CID 133268223
1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-2-pyridin-3-yloxyethanone
CID 133264687
[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 72849964
2-(2-pyridin-3-ylethylsulfanyl)pyridine-3-carboxylic acid
CID 63265060

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[2-(2-phenylethylsulfanyl)-3-pyridinyl]methanone?
The IUPAC name of [(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[2-(2-phenylethylsulfanyl)-3-pyridinyl]methanone (CID 133268360) is [(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[2-(2-phenylethylsulfanyl)-3-pyridinyl]methanone.
What is the SMILES notation for [(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[2-(2-phenylethylsulfanyl)-3-pyridinyl]methanone?
The canonical SMILES for [(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[2-(2-phenylethylsulfanyl)-3-pyridinyl]methanone is CCO[C@@H]1CN(C(=O)c2cccnc2SCCc2ccccc2)C[C@H]1O.
What is the InChIKey of [(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[2-(2-phenylethylsulfanyl)-3-pyridinyl]methanone?
The InChIKey is FEHCSYIPRQCNOV-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-2-25-18-14-22(13-17(18)23)20(24)16-9-6-11-21-19(16)26-12-10-15-7-4-3-5-8-15/h3-9,11,17-18,23H,2,10,12-14H2,1H3/t17-,18-/m1/s1.
What are the key properties of [(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[2-(2-phenylethylsulfanyl)-3-pyridinyl]methanone?
[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[2-(2-phenylethylsulfanyl)-3-pyridinyl]methanone has a molecular weight of 372.49 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[2-(2-phenylethylsulfanyl)-3-pyridinyl]methanone is sourced from PubChem (CID 133268360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).