2-(4-ethoxyphenyl)-1-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone

C19H27NO4 — CID 129346671

IUPAC2-(4-ethoxyphenyl)-1-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone
SMILESCCOc1ccc(CC(=O)N2CCC[C@@H]2[C@H]2COCC[C@H]2O)cc1
InChIInChI=1S/C19H27NO4/c1-2-24-15-7-5-14(6-8-15)12-19(22)20-10-3-4-17(20)16-13-23-11-9-18(16)21/h5-8,16-18,21H,2-4,9-13H2,1H3/t16-,17-,18-/m1/s1
InChIKeySPOTYNVHHGBMFY-KZNAEPCWSA-N
MW333.43 g/mol
LogP2.02
Rot. Bonds5

About 2-(4-ethoxyphenyl)-1-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone

2-(4-ethoxyphenyl)-1-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone (PubChem CID 129346671) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-1-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-1-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone
PubChem CID129346671
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name2-(4-ethoxyphenyl)-1-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone
SMILESCCOc1ccc(CC(=O)N2CCC[C@@H]2[C@H]2COCC[C@H]2O)cc1
InChIInChI=1S/C19H27NO4/c1-2-24-15-7-5-14(6-8-15)12-19(22)20-10-3-4-17(20)16-13-23-11-9-18(16)21/h5-8,16-18,21H,2-4,9-13H2,1H3/t16-,17-,18-/m1/s1
InChIKeySPOTYNVHHGBMFY-KZNAEPCWSA-N
XLogP2.02
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethoxyphenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 61408770
1-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 129480992
2-(5-fluoro-2-methoxyphenyl)-1-[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]ethanone
CID 154738919
[4-(cyclopropylmethoxy)phenyl]-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
CID 129447336
3-(3,5-dimethylphenoxy)-1-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]propan-1-one
CID 129447177
[4-(cyclopropylmethoxy)phenyl]-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
CID 129447339
1-[(3S)-3-[(1R,2R)-2-hydroxycyclopentyl]morpholin-4-yl]-2-(4-methoxyphenyl)ethanone
CID 129486962
2-(2,4-difluorophenyl)-1-[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone
CID 129447409
2-(3-fluorophenoxy)-1-[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone
CID 129346265
1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 94080642
2-(4-ethoxyphenyl)-1-[2-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 60742792
2-(2-chloro-6-fluorophenyl)-1-[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]ethanone
CID 128965093

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-1-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-ethoxyphenyl)-1-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone (CID 129346671) is 2-(4-ethoxyphenyl)-1-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-ethoxyphenyl)-1-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-ethoxyphenyl)-1-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone is CCOc1ccc(CC(=O)N2CCC[C@@H]2[C@H]2COCC[C@H]2O)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-1-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is SPOTYNVHHGBMFY-KZNAEPCWSA-N. The full InChI is InChI=1S/C19H27NO4/c1-2-24-15-7-5-14(6-8-15)12-19(22)20-10-3-4-17(20)16-13-23-11-9-18(16)21/h5-8,16-18,21H,2-4,9-13H2,1H3/t16-,17-,18-/m1/s1.
What are the key properties of 2-(4-ethoxyphenyl)-1-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone?
2-(4-ethoxyphenyl)-1-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 333.43 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-1-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 129346671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).