1-[[4-(2-methylpropoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid

C16H21NO4 — CID 168690490

IUPAC1-[[4-(2-methylpropoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCC(C)COc1ccc(CN2CC(C(=O)O)CC2=O)cc1
InChIInChI=1S/C16H21NO4/c1-11(2)10-21-14-5-3-12(4-6-14)8-17-9-13(16(19)20)7-15(17)18/h3-6,11,13H,7-10H2,1-2H3,(H,19,20)
InChIKeyUPUMRPJVEBMCPY-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.15
Rot. Bonds6

About 1-[[4-(2-methylpropoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid

1-[[4-(2-methylpropoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168690490) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[[4-(2-methylpropoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(2-methylpropoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168690490
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-[[4-(2-methylpropoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCC(C)COc1ccc(CN2CC(C(=O)O)CC2=O)cc1
InChIInChI=1S/C16H21NO4/c1-11(2)10-21-14-5-3-12(4-6-14)8-17-9-13(16(19)20)7-15(17)18/h3-6,11,13H,7-10H2,1-2H3,(H,19,20)
InChIKeyUPUMRPJVEBMCPY-UHFFFAOYSA-N
XLogP2.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-butoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 16641963
1-[[4-(2-methylpropoxy)phenyl]methyl]azetidine-3-carboxylic acid
CID 122046690
(3R)-5-oxo-1-[(4-pentoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 9147382
(3R)-5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 686357
[1-[[4-(2-methylpropoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672681
5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 46109570
1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 2739200
1-[[4-(aminomethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691470
5-oxo-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 168696082
(3R)-5-oxo-1-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 94032967
1-[[3-[2-(4-ethylphenoxy)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 20986716
1-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22680608

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-methylpropoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(2-methylpropoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid (CID 168690490) is 1-[[4-(2-methylpropoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(2-methylpropoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(2-methylpropoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid is CC(C)COc1ccc(CN2CC(C(=O)O)CC2=O)cc1.
What is the InChIKey of 1-[[4-(2-methylpropoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is UPUMRPJVEBMCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11(2)10-21-14-5-3-12(4-6-14)8-17-9-13(16(19)20)7-15(17)18/h3-6,11,13H,7-10H2,1-2H3,(H,19,20).
What are the key properties of 1-[[4-(2-methylpropoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[[4-(2-methylpropoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-methylpropoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168690490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).