1-[2-(4-methylphenyl)-2-oxoethyl]pyrrolidine-2-carboxylic acid

C14H17NO3 — CID 16770156

IUPAC1-[2-(4-methylphenyl)-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(=O)CN2CCCC2C(=O)O)cc1
InChIInChI=1S/C14H17NO3/c1-10-4-6-11(7-5-10)13(16)9-15-8-2-3-12(15)14(17)18/h4-7,12H,2-3,8-9H2,1H3,(H,17,18)
InChIKeyMGEQIQPTZITFHM-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.73
Rot. Bonds4

About 1-[2-(4-methylphenyl)-2-oxoethyl]pyrrolidine-2-carboxylic acid

1-[2-(4-methylphenyl)-2-oxoethyl]pyrrolidine-2-carboxylic acid (PubChem CID 16770156) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 1-[2-(4-methylphenyl)-2-oxoethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-methylphenyl)-2-oxoethyl]pyrrolidine-2-carboxylic acid
PubChem CID16770156
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name1-[2-(4-methylphenyl)-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(=O)CN2CCCC2C(=O)O)cc1
InChIInChI=1S/C14H17NO3/c1-10-4-6-11(7-5-10)13(16)9-15-8-2-3-12(15)14(17)18/h4-7,12H,2-3,8-9H2,1H3,(H,17,18)
InChIKeyMGEQIQPTZITFHM-UHFFFAOYSA-N
XLogP1.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-methylphenyl)-2-oxoethyl]piperidine-2-carboxamide
CID 60680985
1-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]piperidine-2-carboxylic acid
CID 82224047
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-methylphenyl)ethanone
CID 62036905
2-[2-(hydroxymethyl)azepan-1-yl]-1-(4-methylphenyl)ethanone
CID 116635378
2-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-1-[4-[4-[2-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)acetyl]phenyl]phenyl]ethanone;2-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-1-[4-(4-methylphenyl)phenyl]ethanone;bis(pentane)
CID 91204533
1-[2-(4-acetylanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43442043
1-(2-oxobutyl)pyrrolidine-2-carboxylic acid
CID 82406232
1-phenacylpiperidine-2-carboxamide
CID 60681003
1-(4-methylphenyl)-4-(1-methylpyrrolidin-2-yl)butane-1,4-dione
CID 76789266
1-(4-methylphenyl)-2-(3-methylpiperidin-1-yl)ethanone
CID 5043058
1-(4-methylphenyl)-3-(2-methylpyrrolidin-1-yl)propan-1-one
CID 62612304
1-[2-(4-methoxyphenyl)-2-oxoethyl]-N-methylpyrrolidine-2-carboxamide
CID 62030100

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenyl)-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(4-methylphenyl)-2-oxoethyl]pyrrolidine-2-carboxylic acid (CID 16770156) is 1-[2-(4-methylphenyl)-2-oxoethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(4-methylphenyl)-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(4-methylphenyl)-2-oxoethyl]pyrrolidine-2-carboxylic acid is Cc1ccc(C(=O)CN2CCCC2C(=O)O)cc1.
What is the InChIKey of 1-[2-(4-methylphenyl)-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MGEQIQPTZITFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10-4-6-11(7-5-10)13(16)9-15-8-2-3-12(15)14(17)18/h4-7,12H,2-3,8-9H2,1H3,(H,17,18).
What are the key properties of 1-[2-(4-methylphenyl)-2-oxoethyl]pyrrolidine-2-carboxylic acid?
1-[2-(4-methylphenyl)-2-oxoethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 247.29 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenyl)-2-oxoethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 16770156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).