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

C15H19NO4 — CID 54792456

IUPAC1-[2-(2-methylpropoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCC(C)COc1ccccc1N1CC(C(=O)O)CC1=O
InChIInChI=1S/C15H19NO4/c1-10(2)9-20-13-6-4-3-5-12(13)16-8-11(15(18)19)7-14(16)17/h3-6,10-11H,7-9H2,1-2H3,(H,18,19)
InChIKeyANIJFKRNUCHPSN-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.16
Rot. Bonds5

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

1-[2-(2-methylpropoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 54792456) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-[2-(2-methylpropoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-methylpropoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID54792456
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name1-[2-(2-methylpropoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCC(C)COc1ccccc1N1CC(C(=O)O)CC1=O
InChIInChI=1S/C15H19NO4/c1-10(2)9-20-13-6-4-3-5-12(13)16-8-11(15(18)19)7-14(16)17/h3-6,10-11H,7-9H2,1-2H3,(H,18,19)
InChIKeyANIJFKRNUCHPSN-UHFFFAOYSA-N
XLogP2.16
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2941796
1-(2-ethoxyphenyl)-N-[3-(2-methylpropoxy)propyl]-5-oxopyrrolidine-3-carboxamide
CID 55407338
2-[[1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylpentanoic acid
CID 119212157
1-(2-ethoxyphenyl)-N,N-diethyl-5-oxopyrrolidine-3-carboxamide
CID 18886165
(2R)-2-[[1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetic acid
CID 119367728
methyl 5-oxo-1-(2-propan-2-yloxyphenyl)pyrrolidine-3-carboxylate
CID 168692995
1-(2-ethoxyphenyl)-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 55751598
1-[2-(2-methylprop-2-enoxy)phenyl]-5-oxopyrrolidine-3-carbohydrazide
CID 54792564
1-(2-ethoxyphenyl)-5-oxo-N-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 43008551
(3S)-1-(2-ethoxyphenyl)-N',N'-dimethyl-5-oxopyrrolidine-3-carbohydrazide
CID 9164078
(2R)-1-[1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119371077
1-(2-ethoxyphenyl)-5-oxo-N-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 24980846

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylpropoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2-methylpropoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid (CID 54792456) is 1-[2-(2-methylpropoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-methylpropoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-methylpropoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid is CC(C)COc1ccccc1N1CC(C(=O)O)CC1=O.
What is the InChIKey of 1-[2-(2-methylpropoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is ANIJFKRNUCHPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10(2)9-20-13-6-4-3-5-12(13)16-8-11(15(18)19)7-14(16)17/h3-6,10-11H,7-9H2,1-2H3,(H,18,19).
What are the key properties of 1-[2-(2-methylpropoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[2-(2-methylpropoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylpropoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54792456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).