1-[2-(3-chloro-4-ethoxy-5-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

C16H20ClNO5 — CID 20985584

IUPAC1-[2-(3-chloro-4-ethoxy-5-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCCOc1c(Cl)cc(CCN2CC(C(=O)O)CC2=O)cc1OC
InChIInChI=1S/C16H20ClNO5/c1-3-23-15-12(17)6-10(7-13(15)22-2)4-5-18-9-11(16(20)21)8-14(18)19/h6-7,11H,3-5,8-9H2,1-2H3,(H,20,21)
InChIKeySRNGSQDWYPCGHH-UHFFFAOYSA-N
MW341.79 g/mol
LogP2.22
Rot. Bonds7

About 1-[2-(3-chloro-4-ethoxy-5-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

1-[2-(3-chloro-4-ethoxy-5-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 20985584) has the molecular formula C16H20ClNO5 and a molecular weight of 341.79 g/mol. Its IUPAC name is 1-[2-(3-chloro-4-ethoxy-5-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-chloro-4-ethoxy-5-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID20985584
Molecular FormulaC16H20ClNO5
Molecular Weight341.79 g/mol
Exact Mass341.10
IUPAC Name1-[2-(3-chloro-4-ethoxy-5-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCCOc1c(Cl)cc(CCN2CC(C(=O)O)CC2=O)cc1OC
InChIInChI=1S/C16H20ClNO5/c1-3-23-15-12(17)6-10(7-13(15)22-2)4-5-18-9-11(16(20)21)8-14(18)19/h6-7,11H,3-5,8-9H2,1-2H3,(H,20,21)
InChIKeySRNGSQDWYPCGHH-UHFFFAOYSA-N
XLogP2.22
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-ethoxy-3-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22683743
methyl 1-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693183
(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9146761
1-[2-[4-methoxy-3-(3-phenylpropoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 20990714
(3R)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 972679
1-[2-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22679944
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 47063320
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 4963915
1-[(2-ethoxy-3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 16641959
1-[2-[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22686462
1-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45427120
1-(3-chloro-4-ethoxy-5-methoxybenzoyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 167837907

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloro-4-ethoxy-5-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(3-chloro-4-ethoxy-5-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid (CID 20985584) is 1-[2-(3-chloro-4-ethoxy-5-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3-chloro-4-ethoxy-5-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(3-chloro-4-ethoxy-5-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid is CCOc1c(Cl)cc(CCN2CC(C(=O)O)CC2=O)cc1OC.
What is the InChIKey of 1-[2-(3-chloro-4-ethoxy-5-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is SRNGSQDWYPCGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO5/c1-3-23-15-12(17)6-10(7-13(15)22-2)4-5-18-9-11(16(20)21)8-14(18)19/h6-7,11H,3-5,8-9H2,1-2H3,(H,20,21).
What are the key properties of 1-[2-(3-chloro-4-ethoxy-5-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[2-(3-chloro-4-ethoxy-5-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 341.79 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloro-4-ethoxy-5-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 20985584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).