4-[(1R)-1-phenylethoxy]-1-pyrrolidin-1-ylbutan-1-one

C16H23NO2 — CID 139254716

IUPAC4-[(1R)-1-phenylethoxy]-1-pyrrolidin-1-ylbutan-1-one
SMILESC[C@@H](OCCCC(=O)N1CCCC1)c1ccccc1
InChIInChI=1S/C16H23NO2/c1-14(15-8-3-2-4-9-15)19-13-7-10-16(18)17-11-5-6-12-17/h2-4,8-9,14H,5-7,10-13H2,1H3/t14-/m1/s1
InChIKeyDOYAZWUJOLHNND-CQSZACIVSA-N
MW261.37 g/mol
LogP3.17
Rot. Bonds6

About 4-[(1R)-1-phenylethoxy]-1-pyrrolidin-1-ylbutan-1-one

4-[(1R)-1-phenylethoxy]-1-pyrrolidin-1-ylbutan-1-one (PubChem CID 139254716) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 4-[(1R)-1-phenylethoxy]-1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name4-[(1R)-1-phenylethoxy]-1-pyrrolidin-1-ylbutan-1-one
PubChem CID139254716
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name4-[(1R)-1-phenylethoxy]-1-pyrrolidin-1-ylbutan-1-one
SMILESC[C@@H](OCCCC(=O)N1CCCC1)c1ccccc1
InChIInChI=1S/C16H23NO2/c1-14(15-8-3-2-4-9-15)19-13-7-10-16(18)17-11-5-6-12-17/h2-4,8-9,14H,5-7,10-13H2,1H3/t14-/m1/s1
InChIKeyDOYAZWUJOLHNND-CQSZACIVSA-N
XLogP3.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 2-oxopyrrolidine-1-carboxylate
CID 10932936
1-[(2S)-2-(benzyloxy)propanoyl]pyrrolidine
CID 10879038
2-(4-Benzyloxy-cyclohexa-1,3-dienyl)-N-methyl-N-phenethyl-acetamide
CID 44356239
N,N-Diethyl-5-oxo-2-phenyloxolane-3-carboxamide
CID 25942
8-Oxa-2-azaspiro(4.5)decane-1,3-dione, 2-allyl-7-methyl-9-phenyl-
CID 24840731
3-Benzyl 1-tert-butyl pyrrolidine-1,3-dicarboxylate
CID 12162212
(3R)-N,N-diethyl-3-(hydroxymethyl)-4-phenylmethoxybutanamide
CID 44313385
(3R)-3-(hydroxymethyl)-N,N-dimethyl-4-phenylmethoxybutanamide
CID 44313637
N-[(1-methylpyrrolidin-2-yl)methyl]-4-phenylmethoxybutanamide
CID 49491938
7-[4-(Benzyloxy)butanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 56916704
N-{3-[4-(benzyloxy)-1-piperidinyl]-3-oxopropyl}-N,1-dimethyl-3-pyrrolidinamine
CID 70743545
4-(Benzyloxy)-1-(tetrahydro-3-furanylcarbonyl)piperidine
CID 70751662

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-phenylethoxy]-1-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of 4-[(1R)-1-phenylethoxy]-1-pyrrolidin-1-ylbutan-1-one (CID 139254716) is 4-[(1R)-1-phenylethoxy]-1-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for 4-[(1R)-1-phenylethoxy]-1-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for 4-[(1R)-1-phenylethoxy]-1-pyrrolidin-1-ylbutan-1-one is C[C@@H](OCCCC(=O)N1CCCC1)c1ccccc1.
What is the InChIKey of 4-[(1R)-1-phenylethoxy]-1-pyrrolidin-1-ylbutan-1-one?
The InChIKey is DOYAZWUJOLHNND-CQSZACIVSA-N. The full InChI is InChI=1S/C16H23NO2/c1-14(15-8-3-2-4-9-15)19-13-7-10-16(18)17-11-5-6-12-17/h2-4,8-9,14H,5-7,10-13H2,1H3/t14-/m1/s1.
What are the key properties of 4-[(1R)-1-phenylethoxy]-1-pyrrolidin-1-ylbutan-1-one?
4-[(1R)-1-phenylethoxy]-1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 261.37 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-phenylethoxy]-1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 139254716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).