ethyl 3-(4-methoxyphenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate

C16H21NO4 — CID 57161588

IUPACethyl 3-(4-methoxyphenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate
SMILESCCOC(=O)C(C(=O)c1ccc(OC)cc1)N1CCCC1
InChIInChI=1S/C16H21NO4/c1-3-21-16(19)14(17-10-4-5-11-17)15(18)12-6-8-13(20-2)9-7-12/h6-9,14H,3-5,10-11H2,1-2H3
InChIKeyNNZHMYFKWSQBBH-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.91
Rot. Bonds6

About ethyl 3-(4-methoxyphenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate

ethyl 3-(4-methoxyphenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate (PubChem CID 57161588) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is ethyl 3-(4-methoxyphenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate.

Molecular Properties

Compound Nameethyl 3-(4-methoxyphenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate
PubChem CID57161588
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nameethyl 3-(4-methoxyphenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate
SMILESCCOC(=O)C(C(=O)c1ccc(OC)cc1)N1CCCC1
InChIInChI=1S/C16H21NO4/c1-3-21-16(19)14(17-10-4-5-11-17)15(18)12-6-8-13(20-2)9-7-12/h6-9,14H,3-5,10-11H2,1-2H3
InChIKeyNNZHMYFKWSQBBH-UHFFFAOYSA-N
XLogP1.91
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)-2-pyrrolidin-1-ylheptan-1-one
CID 102144586
1-(4-methoxyphenyl)-2-piperidin-1-ylpropan-1-one
CID 43227136
ethyl (2R)-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate
CID 97035569
ethyl 2-(4-methoxybenzoyl)octanoate
CID 71505430
2,2-diethoxy-1-(4-methoxyphenyl)ethanone
CID 10130946
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
ethyl 4-(4-methoxyphenyl)-3-methyl-2,4-dioxobutanoate
CID 54803380
2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-methoxyphenyl)pentane-1,5-dione;dihydrochloride
CID 3064490
ethyl 4-amino-2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)butanoate
CID 10833035
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl acetate;4-methoxybenzoic acid
CID 158342660
2-[3-(2-hydroxyethyl)piperidin-1-yl]-1-(4-methoxyphenyl)propan-1-one
CID 107228031

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methoxyphenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate?
The IUPAC name of ethyl 3-(4-methoxyphenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate (CID 57161588) is ethyl 3-(4-methoxyphenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate.
What is the SMILES notation for ethyl 3-(4-methoxyphenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate?
The canonical SMILES for ethyl 3-(4-methoxyphenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate is CCOC(=O)C(C(=O)c1ccc(OC)cc1)N1CCCC1.
What is the InChIKey of ethyl 3-(4-methoxyphenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate?
The InChIKey is NNZHMYFKWSQBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-3-21-16(19)14(17-10-4-5-11-17)15(18)12-6-8-13(20-2)9-7-12/h6-9,14H,3-5,10-11H2,1-2H3.
What are the key properties of ethyl 3-(4-methoxyphenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate?
ethyl 3-(4-methoxyphenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate has a molecular weight of 291.35 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methoxyphenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate is sourced from PubChem (CID 57161588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).