1-[4-(2-ethoxy-2-oxoethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

C15H17NO5 — CID 134159277

IUPAC1-[4-(2-ethoxy-2-oxoethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCCOC(=O)Cc1ccc(N2CC(C(=O)O)CC2=O)cc1
InChIInChI=1S/C15H17NO5/c1-2-21-14(18)7-10-3-5-12(6-4-10)16-9-11(15(19)20)8-13(16)17/h3-6,11H,2,7-9H2,1H3,(H,19,20)
InChIKeyJNBNRXHXZDBMCA-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.23
Rot. Bonds5

About 1-[4-(2-ethoxy-2-oxoethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

1-[4-(2-ethoxy-2-oxoethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 134159277) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 1-[4-(2-ethoxy-2-oxoethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2-ethoxy-2-oxoethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID134159277
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name1-[4-(2-ethoxy-2-oxoethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCCOC(=O)Cc1ccc(N2CC(C(=O)O)CC2=O)cc1
InChIInChI=1S/C15H17NO5/c1-2-21-14(18)7-10-3-5-12(6-4-10)16-9-11(15(19)20)8-13(16)17/h3-6,11H,2,7-9H2,1H3,(H,19,20)
InChIKeyJNBNRXHXZDBMCA-UHFFFAOYSA-N
XLogP1.23
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7232453
ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076249
methyl 1-[4-(2-methoxy-2-oxoethyl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 168693290
(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 778085
5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 122445928
1-(4-carbamoylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 4914567
ethyl 2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]acetate
CID 17309359
(3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 6922046
1-[4-(4-aminophenoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691781
(3S)-1-(3-amino-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076155
1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 46779179
5-oxo-1-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 2968114

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-ethoxy-2-oxoethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-(2-ethoxy-2-oxoethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid (CID 134159277) is 1-[4-(2-ethoxy-2-oxoethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(2-ethoxy-2-oxoethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(2-ethoxy-2-oxoethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid is CCOC(=O)Cc1ccc(N2CC(C(=O)O)CC2=O)cc1.
What is the InChIKey of 1-[4-(2-ethoxy-2-oxoethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is JNBNRXHXZDBMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-2-21-14(18)7-10-3-5-12(6-4-10)16-9-11(15(19)20)8-13(16)17/h3-6,11H,2,7-9H2,1H3,(H,19,20).
What are the key properties of 1-[4-(2-ethoxy-2-oxoethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[4-(2-ethoxy-2-oxoethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 291.30 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-ethoxy-2-oxoethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 134159277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).