3-[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propanal

C15H19NO2 — CID 163433479

IUPAC3-[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propanal
SMILESCC(c1ccccc1)N1CC(CCC=O)CC1=O
InChIInChI=1S/C15H19NO2/c1-12(14-7-3-2-4-8-14)16-11-13(6-5-9-17)10-15(16)18/h2-4,7-9,12-13H,5-6,10-11H2,1H3
InChIKeyASLPYGMDYHLOKC-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.58
Rot. Bonds5

About 3-[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propanal

3-[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propanal (PubChem CID 163433479) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propanal.

Molecular Properties

Compound Name3-[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propanal
PubChem CID163433479
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name3-[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propanal
SMILESCC(c1ccccc1)N1CC(CCC=O)CC1=O
InChIInChI=1S/C15H19NO2/c1-12(14-7-3-2-4-8-14)16-11-13(6-5-9-17)10-15(16)18/h2-4,7-9,12-13H,5-6,10-11H2,1H3
InChIKeyASLPYGMDYHLOKC-UHFFFAOYSA-N
XLogP2.58
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-(bromomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 24813930
4-(4-hydroxy-2-methylbutyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 68806012
S-[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168665932
4-(1-fluoroethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 58945362
4-[(1S)-1-aminoethyl]-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 118476453
4-[(1S)-1-aminoethyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 66713329
4-(1-aminoethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 54042387
4-methyl-1-[(1S)-1-phenylethyl]piperidin-2-one
CID 53382448
N-[2-(2-methylpropanoylamino)ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 108540941
4-(bromomethyl)-1-[(1S)-1-(4-bromophenyl)ethyl]pyrrolidin-2-one
CID 168503355
4-(chloromethyl)-1-[1-(3-chlorophenyl)ethyl]pyrrolidin-2-one
CID 168506584
tert-butyl N-[1-[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]methyl]cyclobutyl]carbamate
CID 22633915

Frequently Asked Questions

What is the IUPAC name of 3-[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propanal?
The IUPAC name of 3-[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propanal (CID 163433479) is 3-[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propanal.
What is the SMILES notation for 3-[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propanal?
The canonical SMILES for 3-[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propanal is CC(c1ccccc1)N1CC(CCC=O)CC1=O.
What is the InChIKey of 3-[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propanal?
The InChIKey is ASLPYGMDYHLOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-12(14-7-3-2-4-8-14)16-11-13(6-5-9-17)10-15(16)18/h2-4,7-9,12-13H,5-6,10-11H2,1H3.
What are the key properties of 3-[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propanal?
3-[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propanal has a molecular weight of 245.32 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propanal is sourced from PubChem (CID 163433479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).