1-(4-hydroxy-2-phenylpyrrolidin-1-yl)-3-(oxolan-2-ylmethoxy)propan-1-one

C18H25NO4 — CID 136547898

IUPAC1-(4-hydroxy-2-phenylpyrrolidin-1-yl)-3-(oxolan-2-ylmethoxy)propan-1-one
SMILESO=C(CCOCC1CCCO1)N1CC(O)CC1c1ccccc1
InChIInChI=1S/C18H25NO4/c20-15-11-17(14-5-2-1-3-6-14)19(12-15)18(21)8-10-22-13-16-7-4-9-23-16/h1-3,5-6,15-17,20H,4,7-13H2
InChIKeyDSTFSABDNJTQRJ-UHFFFAOYSA-N
MW319.40 g/mol
LogP1.91
Rot. Bonds6

About 1-(4-hydroxy-2-phenylpyrrolidin-1-yl)-3-(oxolan-2-ylmethoxy)propan-1-one

1-(4-hydroxy-2-phenylpyrrolidin-1-yl)-3-(oxolan-2-ylmethoxy)propan-1-one (PubChem CID 136547898) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 1-(4-hydroxy-2-phenylpyrrolidin-1-yl)-3-(oxolan-2-ylmethoxy)propan-1-one.

Molecular Properties

Compound Name1-(4-hydroxy-2-phenylpyrrolidin-1-yl)-3-(oxolan-2-ylmethoxy)propan-1-one
PubChem CID136547898
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name1-(4-hydroxy-2-phenylpyrrolidin-1-yl)-3-(oxolan-2-ylmethoxy)propan-1-one
SMILESO=C(CCOCC1CCCO1)N1CC(O)CC1c1ccccc1
InChIInChI=1S/C18H25NO4/c20-15-11-17(14-5-2-1-3-6-14)19(12-15)18(21)8-10-22-13-16-7-4-9-23-16/h1-3,5-6,15-17,20H,4,7-13H2
InChIKeyDSTFSABDNJTQRJ-UHFFFAOYSA-N
XLogP1.91
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4R)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-1-one
CID 95632201
1-[(2R,4R)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-[[(2R)-oxolan-2-yl]methoxy]propan-1-one
CID 124741648
(2S,3aS,7aS)-1-[3-[[(2R)-oxolan-2-yl]methoxy]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125150075
2-[(1S,2R)-2-hydroxycyclohexyl]-1-(4-hydroxy-2-phenylpyrrolidin-1-yl)ethanone
CID 136582806
1-[(2S,4R)-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(oxolan-2-yl)ethanone
CID 136588947
(2R)-1-[3-[[(2R)-oxolan-2-yl]methoxy]propanoyl]piperidine-2-carboxylic acid
CID 129467409
(2S)-1-[3-[[(2S)-oxolan-2-yl]methoxy]propanoyl]piperidine-2-carboxylic acid
CID 129467574
tert-butyl (3R)-4-[3-[[(2S)-oxolan-2-yl]methoxy]propanoyl]-3-pyridin-4-ylpiperazine-1-carboxylate
CID 100734158
N-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]benzamide
CID 94598600
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(oxolan-2-ylmethoxy)propan-1-one
CID 119631117
1-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-3-(oxolan-2-ylmethoxy)propan-1-one
CID 55719707
(7S)-1-[3-[(2S)-oxolan-2-yl]propanoyl]-7-phenyl-1,4-diazepan-5-one
CID 95580426

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2-phenylpyrrolidin-1-yl)-3-(oxolan-2-ylmethoxy)propan-1-one?
The IUPAC name of 1-(4-hydroxy-2-phenylpyrrolidin-1-yl)-3-(oxolan-2-ylmethoxy)propan-1-one (CID 136547898) is 1-(4-hydroxy-2-phenylpyrrolidin-1-yl)-3-(oxolan-2-ylmethoxy)propan-1-one.
What is the SMILES notation for 1-(4-hydroxy-2-phenylpyrrolidin-1-yl)-3-(oxolan-2-ylmethoxy)propan-1-one?
The canonical SMILES for 1-(4-hydroxy-2-phenylpyrrolidin-1-yl)-3-(oxolan-2-ylmethoxy)propan-1-one is O=C(CCOCC1CCCO1)N1CC(O)CC1c1ccccc1.
What is the InChIKey of 1-(4-hydroxy-2-phenylpyrrolidin-1-yl)-3-(oxolan-2-ylmethoxy)propan-1-one?
The InChIKey is DSTFSABDNJTQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c20-15-11-17(14-5-2-1-3-6-14)19(12-15)18(21)8-10-22-13-16-7-4-9-23-16/h1-3,5-6,15-17,20H,4,7-13H2.
What are the key properties of 1-(4-hydroxy-2-phenylpyrrolidin-1-yl)-3-(oxolan-2-ylmethoxy)propan-1-one?
1-(4-hydroxy-2-phenylpyrrolidin-1-yl)-3-(oxolan-2-ylmethoxy)propan-1-one has a molecular weight of 319.40 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2-phenylpyrrolidin-1-yl)-3-(oxolan-2-ylmethoxy)propan-1-one is sourced from PubChem (CID 136547898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).