[4-[2-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-oxoethyl]phenyl] acetate

C19H26N2O4 — CID 124882838

IUPAC[4-[2-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-oxoethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CC(=O)N2C[C@H](C)[C@@H](N3CCOCC3)C2)cc1
InChIInChI=1S/C19H26N2O4/c1-14-12-21(13-18(14)20-7-9-24-10-8-20)19(23)11-16-3-5-17(6-4-16)25-15(2)22/h3-6,14,18H,7-13H2,1-2H3/t14-,18-/m0/s1
InChIKeyHDPNIECVAIPPNH-KSSFIOAISA-N
MW346.43 g/mol
LogP1.33
Rot. Bonds4

About [4-[2-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-oxoethyl]phenyl] acetate

[4-[2-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-oxoethyl]phenyl] acetate (PubChem CID 124882838) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is [4-[2-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-oxoethyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[2-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-oxoethyl]phenyl] acetate
PubChem CID124882838
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name[4-[2-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-oxoethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CC(=O)N2C[C@H](C)[C@@H](N3CCOCC3)C2)cc1
InChIInChI=1S/C19H26N2O4/c1-14-12-21(13-18(14)20-7-9-24-10-8-20)19(23)11-16-3-5-17(6-4-16)25-15(2)22/h3-6,14,18H,7-13H2,1-2H3/t14-,18-/m0/s1
InChIKeyHDPNIECVAIPPNH-KSSFIOAISA-N
XLogP1.33
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminophenyl)-1-(3-methyl-4-morpholin-4-ylpyrrolidin-1-yl)ethanone
CID 119899571
3-amino-1-(3-methyl-4-morpholin-4-ylpyrrolidin-1-yl)butan-1-one
CID 119899615
1-[(6R)-6-(4-methoxyphenoxy)-1,4-oxazepan-4-yl]-2-(4-methoxyphenyl)ethanone
CID 75411631
[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-[(3R,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]methanone
CID 98772739
1-morpholin-4-yl-2-(4-phenoxyphenyl)ethanone
CID 110768044
2-(3-chloro-4-hydroxyphenyl)-1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]ethanone
CID 91764658
1-[4-[2-(4-ethoxyphenyl)acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55471046
1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethanone
CID 91770233
2-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1-[(3R,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]ethanone
CID 100837733
2-(4-ethoxyphenyl)-1-(1,3-oxazolidin-3-yl)ethanone
CID 110746558
2-(2-methoxyethylamino)-1-(3-methyl-4-morpholin-4-ylpyrrolidin-1-yl)ethanone;dihydrochloride
CID 119899622
2-(4-ethoxyphenyl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]ethanone
CID 110428417

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-oxoethyl]phenyl] acetate?
The IUPAC name of [4-[2-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-oxoethyl]phenyl] acetate (CID 124882838) is [4-[2-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-oxoethyl]phenyl] acetate.
What is the SMILES notation for [4-[2-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-oxoethyl]phenyl] acetate?
The canonical SMILES for [4-[2-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-oxoethyl]phenyl] acetate is CC(=O)Oc1ccc(CC(=O)N2C[C@H](C)[C@@H](N3CCOCC3)C2)cc1.
What is the InChIKey of [4-[2-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-oxoethyl]phenyl] acetate?
The InChIKey is HDPNIECVAIPPNH-KSSFIOAISA-N. The full InChI is InChI=1S/C19H26N2O4/c1-14-12-21(13-18(14)20-7-9-24-10-8-20)19(23)11-16-3-5-17(6-4-16)25-15(2)22/h3-6,14,18H,7-13H2,1-2H3/t14-,18-/m0/s1.
What are the key properties of [4-[2-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-oxoethyl]phenyl] acetate?
[4-[2-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-oxoethyl]phenyl] acetate has a molecular weight of 346.43 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-oxoethyl]phenyl] acetate is sourced from PubChem (CID 124882838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).