4-methyl-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid

C16H21NO3 — CID 63720108

IUPAC4-methyl-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(CCC(=O)N2CC(C)C(C(=O)O)C2)cc1
InChIInChI=1S/C16H21NO3/c1-11-3-5-13(6-4-11)7-8-15(18)17-9-12(2)14(10-17)16(19)20/h3-6,12,14H,7-10H2,1-2H3,(H,19,20)
InChIKeyCSWMROXUSIRKKJ-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.11
Rot. Bonds4

About 4-methyl-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid

4-methyl-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 63720108) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-methyl-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID63720108
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name4-methyl-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(CCC(=O)N2CC(C)C(C(=O)O)C2)cc1
InChIInChI=1S/C16H21NO3/c1-11-3-5-13(6-4-11)7-8-15(18)17-9-12(2)14(10-17)16(19)20/h3-6,12,14H,7-10H2,1-2H3,(H,19,20)
InChIKeyCSWMROXUSIRKKJ-UHFFFAOYSA-N
XLogP2.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(4-aminophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 115341451
1-(3,4-dihydroxypyrrolidin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 106670987
(3S,4S)-1-[3-(3-chloro-4-methoxyphenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120953263
3-(4-methylphenyl)-1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536889
1-(3-hydroxy-4-methylpiperidin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 103900134
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(4-methylphenyl)propan-1-one
CID 66211414
(3S,4S)-4-methyl-1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 120953288
(3S,4S)-4-methyl-1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 120953330
(3R)-1-[3-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 81118292
3-(4-methylphenyl)-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one
CID 81426214
5-methyl-1-[4-(4-methylphenyl)butanoyl]piperidine-3-carboxylic acid
CID 122118846
(3S,4S)-1-[3-(2,5-difluorophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952585

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-methyl-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid (CID 63720108) is 4-methyl-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-methyl-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid is Cc1ccc(CCC(=O)N2CC(C)C(C(=O)O)C2)cc1.
What is the InChIKey of 4-methyl-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is CSWMROXUSIRKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11-3-5-13(6-4-11)7-8-15(18)17-9-12(2)14(10-17)16(19)20/h3-6,12,14H,7-10H2,1-2H3,(H,19,20).
What are the key properties of 4-methyl-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid?
4-methyl-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63720108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).