1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbaldehyde

C14H17NO3 — CID 123749070

IUPAC1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbaldehyde
SMILESCOc1ccc(C(C)N2CC(C=O)CC2=O)cc1
InChIInChI=1S/C14H17NO3/c1-10(12-3-5-13(18-2)6-4-12)15-8-11(9-16)7-14(15)17/h3-6,9-11H,7-8H2,1-2H3
InChIKeyNVTQBKJNEIBXOV-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.80
Rot. Bonds4

About 1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbaldehyde

1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbaldehyde (PubChem CID 123749070) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbaldehyde.

Molecular Properties

Compound Name1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbaldehyde
PubChem CID123749070
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbaldehyde
SMILESCOc1ccc(C(C)N2CC(C=O)CC2=O)cc1
InChIInChI=1S/C14H17NO3/c1-10(12-3-5-13(18-2)6-4-12)15-8-11(9-16)7-14(15)17/h3-6,9-11H,7-8H2,1-2H3
InChIKeyNVTQBKJNEIBXOV-UHFFFAOYSA-N
XLogP1.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-(1-hydroxyethyl)-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 134325581
4-(hydroxymethyl)-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 163594189
1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713263
1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonamide
CID 168716591
4-(1-hydroxypropyl)-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 123475689
tert-butyl 1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 130348391
(3R)-5-oxo-1-propan-2-ylpyrrolidine-3-carbaldehyde
CID 97182050
2-(4-ethenyl-2-oxopyrrolidin-1-yl)-2-(4-methoxyphenyl)acetic acid
CID 168683655
4-ethenyl-1-[1-(4-ethylphenyl)ethyl]pyrrolidin-2-one
CID 168683642
4-(2-hydroxyethyl)-1-[1-(4-methoxyphenyl)ethyl]-1,3-diazinan-2-one
CID 143803089
(3S)-3-(azidomethyl)-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 165384332
N-methoxy-1-[(1S)-1-(4-methoxyphenyl)ethyl]-2-oxoimidazolidine-4-carboxamide
CID 144516346

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbaldehyde?
The IUPAC name of 1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbaldehyde (CID 123749070) is 1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbaldehyde.
What is the SMILES notation for 1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbaldehyde?
The canonical SMILES for 1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbaldehyde is COc1ccc(C(C)N2CC(C=O)CC2=O)cc1.
What is the InChIKey of 1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbaldehyde?
The InChIKey is NVTQBKJNEIBXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10(12-3-5-13(18-2)6-4-12)15-8-11(9-16)7-14(15)17/h3-6,9-11H,7-8H2,1-2H3.
What are the key properties of 1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbaldehyde?
1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbaldehyde has a molecular weight of 247.29 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbaldehyde is sourced from PubChem (CID 123749070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).