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

C16H21NO4 — CID 63720461

IUPAC4-methyl-1-[3-(3-methylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCc1cccc(OCCC(=O)N2CC(C)C(C(=O)O)C2)c1
InChIInChI=1S/C16H21NO4/c1-11-4-3-5-13(8-11)21-7-6-15(18)17-9-12(2)14(10-17)16(19)20/h3-5,8,12,14H,6-7,9-10H2,1-2H3,(H,19,20)
InChIKeySHHDUNWRVAQSQF-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.94
Rot. Bonds5

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

4-methyl-1-[3-(3-methylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 63720461) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-methyl-1-[3-(3-methylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[3-(3-methylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID63720461
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name4-methyl-1-[3-(3-methylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCc1cccc(OCCC(=O)N2CC(C)C(C(=O)O)C2)c1
InChIInChI=1S/C16H21NO4/c1-11-4-3-5-13(8-11)21-7-6-15(18)17-9-12(2)14(10-17)16(19)20/h3-5,8,12,14H,6-7,9-10H2,1-2H3,(H,19,20)
InChIKeySHHDUNWRVAQSQF-UHFFFAOYSA-N
XLogP1.94
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 ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-1-(3-phenoxypropanoyl)pyrrolidine-3-carboxylic acid
CID 63721709
1-(4-amino-3-methylpiperidin-1-yl)-3-(3-methylphenoxy)propan-1-one
CID 79867710
4-methyl-1-[3-(3-methylphenoxy)propyl]pyrrolidine-3-carboxylic acid
CID 63721052
3-(3-methylphenoxy)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 65418099
3-(3-methylphenoxy)-1-morpholin-4-ylpropan-1-one
CID 60635766
(3S,4S)-4-methyl-1-[3-(4-propan-2-ylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 122112452
1-[3-(methylamino)pyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one
CID 81466275
1-[3-(3-methylphenoxy)propanoyl]piperidin-4-one
CID 24708517
3-(3-methylphenoxy)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119402035
1-[2-(hydroxymethyl)morpholin-4-yl]-3-(3-methylphenoxy)propan-1-one
CID 81208849
(3R,4R)-4-cyclopropyl-1-[2-(3-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 120978568
1-[4-(bromomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one
CID 80678009

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[3-(3-methylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-methyl-1-[3-(3-methylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid (CID 63720461) is 4-methyl-1-[3-(3-methylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[3-(3-methylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-methyl-1-[3-(3-methylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid is Cc1cccc(OCCC(=O)N2CC(C)C(C(=O)O)C2)c1.
What is the InChIKey of 4-methyl-1-[3-(3-methylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is SHHDUNWRVAQSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11-4-3-5-13(8-11)21-7-6-15(18)17-9-12(2)14(10-17)16(19)20/h3-5,8,12,14H,6-7,9-10H2,1-2H3,(H,19,20).
What are the key properties of 4-methyl-1-[3-(3-methylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid?
4-methyl-1-[3-(3-methylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[3-(3-methylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63720461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).