1-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid

C19H18ClNO4 — CID 22680608

IUPAC1-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1cc(Oc2ccc(CN3CC(C(=O)O)CC3=O)cc2)ccc1Cl
InChIInChI=1S/C19H18ClNO4/c1-12-8-16(6-7-17(12)20)25-15-4-2-13(3-5-15)10-21-11-14(19(23)24)9-18(21)22/h2-8,14H,9-11H2,1H3,(H,23,24)
InChIKeyKDPAXZRPYSBCSG-UHFFFAOYSA-N
MW359.81 g/mol
LogP3.87
Rot. Bonds5

About 1-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid

1-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 22680608) has the molecular formula C19H18ClNO4 and a molecular weight of 359.81 g/mol. Its IUPAC name is 1-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID22680608
Molecular FormulaC19H18ClNO4
Molecular Weight359.81 g/mol
Exact Mass359.09
IUPAC Name1-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1cc(Oc2ccc(CN3CC(C(=O)O)CC3=O)cc2)ccc1Cl
InChIInChI=1S/C19H18ClNO4/c1-12-8-16(6-7-17(12)20)25-15-4-2-13(3-5-15)10-21-11-14(19(23)24)9-18(21)22/h2-8,14H,9-11H2,1H3,(H,23,24)
InChIKeyKDPAXZRPYSBCSG-UHFFFAOYSA-N
XLogP3.87
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9147002
1-[(3-bromo-4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691429
1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 2739200
1-[(4-butoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 16641963
(3R)-5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 686357
1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 135251968
1-[[4-(2-methylpropoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690490
(3R)-1-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94471729
5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 46109570
(3R)-5-oxo-1-[(4-pentoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 9147382
(3,4-dimethylphenyl) (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 9056820
1-[[4-(aminomethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691470

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid (CID 22680608) is 1-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid is Cc1cc(Oc2ccc(CN3CC(C(=O)O)CC3=O)cc2)ccc1Cl.
What is the InChIKey of 1-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is KDPAXZRPYSBCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO4/c1-12-8-16(6-7-17(12)20)25-15-4-2-13(3-5-15)10-21-11-14(19(23)24)9-18(21)22/h2-8,14H,9-11H2,1H3,(H,23,24).
What are the key properties of 1-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 359.81 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 22680608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).