1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-phenoxybutan-1-one

C18H26N2O4 — CID 91784644

IUPAC1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-phenoxybutan-1-one
SMILESO=C(CCCOc1ccccc1)N1C[C@H](O)[C@@H](N2CCOCC2)C1
InChIInChI=1S/C18H26N2O4/c21-17-14-20(13-16(17)19-8-11-23-12-9-19)18(22)7-4-10-24-15-5-2-1-3-6-15/h1-3,5-6,16-17,21H,4,7-14H2/t16-,17-/m0/s1
InChIKeyLYEWHUWBQZUWCP-IRXDYDNUSA-N
MW334.42 g/mol
LogP0.75
Rot. Bonds6

About 1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-phenoxybutan-1-one

1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-phenoxybutan-1-one (PubChem CID 91784644) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-phenoxybutan-1-one.

Molecular Properties

Compound Name1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-phenoxybutan-1-one
PubChem CID91784644
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-phenoxybutan-1-one
SMILESO=C(CCCOc1ccccc1)N1C[C@H](O)[C@@H](N2CCOCC2)C1
InChIInChI=1S/C18H26N2O4/c21-17-14-20(13-16(17)19-8-11-23-12-9-19)18(22)7-4-10-24-15-5-2-1-3-6-15/h1-3,5-6,16-17,21H,4,7-14H2/t16-,17-/m0/s1
InChIKeyLYEWHUWBQZUWCP-IRXDYDNUSA-N
XLogP0.75
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-4-phenoxybutan-1-one
CID 91773834
3-(2-fluorophenoxy)-1-[(3R,4R)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one
CID 110108325
4-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxobutanoic acid
CID 122569456
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-phenoxybutan-1-one
CID 27473703
1-[4-[(1S,2R)-2-hydroxycyclopentyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 95759309
3-(2-fluorophenyl)-1-[(3R,4R)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one
CID 175659290
1-[(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]-2-phenoxyethanone
CID 110164616
1-[(3R,4R)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-3-morpholin-4-ylpropan-1-one
CID 175657546
1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-2-pyridin-2-ylethanone
CID 91797332
formic acid;4-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxobutanoic acid
CID 154911184
3-(benzimidazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one
CID 56868754
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-phenoxybutan-1-one?
The IUPAC name of 1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-phenoxybutan-1-one (CID 91784644) is 1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-phenoxybutan-1-one.
What is the SMILES notation for 1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-phenoxybutan-1-one?
The canonical SMILES for 1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-phenoxybutan-1-one is O=C(CCCOc1ccccc1)N1C[C@H](O)[C@@H](N2CCOCC2)C1.
What is the InChIKey of 1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-phenoxybutan-1-one?
The InChIKey is LYEWHUWBQZUWCP-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H26N2O4/c21-17-14-20(13-16(17)19-8-11-23-12-9-19)18(22)7-4-10-24-15-5-2-1-3-6-15/h1-3,5-6,16-17,21H,4,7-14H2/t16-,17-/m0/s1.
What are the key properties of 1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-phenoxybutan-1-one?
1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-phenoxybutan-1-one has a molecular weight of 334.42 g/mol, XLogP of 0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-phenoxybutan-1-one is sourced from PubChem (CID 91784644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).