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

C19H22N2O3 — CID 97470514

IUPAC1-[(2S,3S)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CC[C@H](O)[C@@H]2Cc2cccnc2)cc1
InChIInChI=1S/C19H22N2O3/c1-24-16-6-4-14(5-7-16)12-19(23)21-10-8-18(22)17(21)11-15-3-2-9-20-13-15/h2-7,9,13,17-18,22H,8,10-12H2,1H3/t17-,18-/m0/s1
InChIKeyJDUFONJBHKBXMG-ROUUACIJSA-N
MW326.40 g/mol
LogP1.84
Rot. Bonds5

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

1-[(2S,3S)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 97470514) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-[(2S,3S)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(2S,3S)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID97470514
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name1-[(2S,3S)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CC[C@H](O)[C@@H]2Cc2cccnc2)cc1
InChIInChI=1S/C19H22N2O3/c1-24-16-6-4-14(5-7-16)12-19(23)21-10-8-18(22)17(21)11-15-3-2-9-20-13-15/h2-7,9,13,17-18,22H,8,10-12H2,1H3/t17-,18-/m0/s1
InChIKeyJDUFONJBHKBXMG-ROUUACIJSA-N
XLogP1.84
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 124820529
2-(3-fluorophenyl)-1-[(2S,3R)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155831230
2-(3-fluorophenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone
CID 97391881
2-(4-methoxyphenyl)-1-[(2R)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone
CID 92595473
1-[2-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 102783606
1-[(2R,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-phenylethanone
CID 124821384
[(2S,3R)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 97470175
2-(4-methoxyphenyl)-N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]acetamide
CID 16895811
2-(4-methoxyphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone
CID 120731250
[(2S,3S)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 97470521
1-[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-3-pyrimidin-5-ylpropan-1-one
CID 131688189
[(2S,3S)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-[(3S)-oxolan-3-yl]methanone
CID 97470540

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[(2S,3S)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone (CID 97470514) is 1-[(2S,3S)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(2S,3S)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(2S,3S)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CC[C@H](O)[C@@H]2Cc2cccnc2)cc1.
What is the InChIKey of 1-[(2S,3S)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is JDUFONJBHKBXMG-ROUUACIJSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-24-16-6-4-14(5-7-16)12-19(23)21-10-8-18(22)17(21)11-15-3-2-9-20-13-15/h2-7,9,13,17-18,22H,8,10-12H2,1H3/t17-,18-/m0/s1.
What are the key properties of 1-[(2S,3S)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone?
1-[(2S,3S)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 326.40 g/mol, XLogP of 1.84, 5 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-3-ylmethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 97470514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).