1-[2-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid

C21H22ClNO4 — CID 20994061

IUPAC1-[2-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1cccc(COc2ccc(Cl)cc2CCN2CC(C(=O)O)CC2=O)c1
InChIInChI=1S/C21H22ClNO4/c1-14-3-2-4-15(9-14)13-27-19-6-5-18(22)10-16(19)7-8-23-12-17(21(25)26)11-20(23)24/h2-6,9-10,17H,7-8,11-13H2,1H3,(H,25,26)
InChIKeyZSPZFTZWWMOLRU-UHFFFAOYSA-N
MW387.86 g/mol
LogP3.70
Rot. Bonds7

About 1-[2-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid

1-[2-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 20994061) has the molecular formula C21H22ClNO4 and a molecular weight of 387.86 g/mol. Its IUPAC name is 1-[2-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID20994061
Molecular FormulaC21H22ClNO4
Molecular Weight387.86 g/mol
Exact Mass387.12
IUPAC Name1-[2-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1cccc(COc2ccc(Cl)cc2CCN2CC(C(=O)O)CC2=O)c1
InChIInChI=1S/C21H22ClNO4/c1-14-3-2-4-15(9-14)13-27-19-6-5-18(22)10-16(19)7-8-23-12-17(21(25)26)11-20(23)24/h2-6,9-10,17H,7-8,11-13H2,1H3,(H,25,26)
InChIKeyZSPZFTZWWMOLRU-UHFFFAOYSA-N
XLogP3.70
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.86
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2,5-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691364
methyl 1-[2-(3-methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693910
3-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]propan-1-amine
CID 170867838
4-[2-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 20985430
1-[2-(2,4-dichlorophenyl)ethyl]-N-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113185915
1-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22682759
methyl 1-[2-(2,4-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168694167
1-[2-[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22686462
(3S)-N-(5-chloro-2-methoxyphenyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 26094799
1-[2-[2-[2-(3-methoxyphenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 20991333
1-[2-(2-ethoxy-3-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22683743
1-[2-[4-methoxy-3-(3-phenylpropoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 20990714

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid (CID 20994061) is 1-[2-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid is Cc1cccc(COc2ccc(Cl)cc2CCN2CC(C(=O)O)CC2=O)c1.
What is the InChIKey of 1-[2-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is ZSPZFTZWWMOLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO4/c1-14-3-2-4-15(9-14)13-27-19-6-5-18(22)10-16(19)7-8-23-12-17(21(25)26)11-20(23)24/h2-6,9-10,17H,7-8,11-13H2,1H3,(H,25,26).
What are the key properties of 1-[2-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[2-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 387.86 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 20994061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).