4-methoxy-1-[3-(3-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid

C16H21NO4 — CID 62364996

IUPAC4-methoxy-1-[3-(3-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)CCc2cccc(C)c2)C1
InChIInChI=1S/C16H21NO4/c1-11-4-3-5-12(8-11)6-7-15(18)17-10-13(21-2)9-14(17)16(19)20/h3-5,8,13-14H,6-7,9-10H2,1-2H3,(H,19,20)
InChIKeyHJNLSYGZHYFMJJ-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.63
Rot. Bonds5

About 4-methoxy-1-[3-(3-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid

4-methoxy-1-[3-(3-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 62364996) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-methoxy-1-[3-(3-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-methoxy-1-[3-(3-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID62364996
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name4-methoxy-1-[3-(3-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)CCc2cccc(C)c2)C1
InChIInChI=1S/C16H21NO4/c1-11-4-3-5-12(8-11)6-7-15(18)17-10-13(21-2)9-14(17)16(19)20/h3-5,8,13-14H,6-7,9-10H2,1-2H3,(H,19,20)
InChIKeyHJNLSYGZHYFMJJ-UHFFFAOYSA-N
XLogP1.63
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S,4R)-4-methoxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylate
CID 100704929
(2R)-1-[3-(3-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 78922373
(2R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 79000861
(2S)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 62390121
1-[3-(3-methylphenyl)propanoyl]azepane-2-carboxylic acid
CID 64559157
4-methoxy-1-[2-(2-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 24694883
6-methyl-1-[3-(3-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 122083730
1-[2-(2-iodophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 120534457
1-[2-(2,4-dichlorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 43172327
1-(2-hydroxy-4-methylbenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 24690196
1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 120689332
4-methoxy-1-(2-methyl-5-phenylpentanoyl)pyrrolidine-2-carboxylic acid
CID 120534377

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-[3-(3-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-methoxy-1-[3-(3-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid (CID 62364996) is 4-methoxy-1-[3-(3-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-methoxy-1-[3-(3-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-methoxy-1-[3-(3-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(C(=O)CCc2cccc(C)c2)C1.
What is the InChIKey of 4-methoxy-1-[3-(3-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HJNLSYGZHYFMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11-4-3-5-12(8-11)6-7-15(18)17-10-13(21-2)9-14(17)16(19)20/h3-5,8,13-14H,6-7,9-10H2,1-2H3,(H,19,20).
What are the key properties of 4-methoxy-1-[3-(3-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid?
4-methoxy-1-[3-(3-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-[3-(3-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 62364996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).