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

C15H20N2O3 — CID 107323346

IUPAC3-amino-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(CCC(=O)N2CCC(N)(C(=O)O)C2)cc1
InChIInChI=1S/C15H20N2O3/c1-11-2-4-12(5-3-11)6-7-13(18)17-9-8-15(16,10-17)14(19)20/h2-5H,6-10,16H2,1H3,(H,19,20)
InChIKeyCBFIMQKPFPDPGE-UHFFFAOYSA-N
MW276.34 g/mol
LogP0.94
Rot. Bonds4

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

3-amino-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 107323346) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-amino-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID107323346
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name3-amino-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(CCC(=O)N2CCC(N)(C(=O)O)C2)cc1
InChIInChI=1S/C15H20N2O3/c1-11-2-4-12(5-3-11)6-7-13(18)17-9-8-15(16,10-17)14(19)20/h2-5H,6-10,16H2,1H3,(H,19,20)
InChIKeyCBFIMQKPFPDPGE-UHFFFAOYSA-N
XLogP0.94
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 120807583
3-(4-methylphenyl)-1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536889
1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 56892056
4-[3-(3,3-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid
CID 119185589
1-(4-hydroxy-4-methylazepan-1-yl)-3-(4-methylphenyl)propan-1-one
CID 107406662
1-[3-(4-ethylphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146439
3-amino-1-[2-(4-bromophenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 107323700
1-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 91778733
2-[9-[3-(4-methylphenyl)propanoyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetamide
CID 72928019
ethyl 4-[3-(4-methylphenyl)propanoyl]piperazine-1-carboxylate
CID 41455579
3-amino-1-(5-methylfuran-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 107323265
1-(3,4-dihydroxypyrrolidin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 106670987

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid (CID 107323346) is 3-amino-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid is Cc1ccc(CCC(=O)N2CCC(N)(C(=O)O)C2)cc1.
What is the InChIKey of 3-amino-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is CBFIMQKPFPDPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-11-2-4-12(5-3-11)6-7-13(18)17-9-8-15(16,10-17)14(19)20/h2-5H,6-10,16H2,1H3,(H,19,20).
What are the key properties of 3-amino-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid?
3-amino-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 276.34 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107323346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).