3-methyl-1-(3-propoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid

C13H24N2O4 — CID 82944645

IUPAC3-methyl-1-(3-propoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCCCOCCCNC(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C13H24N2O4/c1-3-8-19-9-4-6-14-12(18)15-7-5-13(2,10-15)11(16)17/h3-10H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyVRKCRHAWFWLGDF-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.31
Rot. Bonds7

About 3-methyl-1-(3-propoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid

3-methyl-1-(3-propoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid (PubChem CID 82944645) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 3-methyl-1-(3-propoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(3-propoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid
PubChem CID82944645
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name3-methyl-1-(3-propoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCCCOCCCNC(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C13H24N2O4/c1-3-8-19-9-4-6-14-12(18)15-7-5-13(2,10-15)11(16)17/h3-10H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyVRKCRHAWFWLGDF-UHFFFAOYSA-N
XLogP1.31
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxypropylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63149085
1-(3-ethoxypropylcarbamoyl)-3-methylpiperidine-3-carboxylic acid
CID 63135648
1-(2-carbamoyloxyethylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 83203614
1-[3-(3,5-dimethoxyphenoxy)propylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122005796
3-methyl-1-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122011451
3-methyl-1-[2-(1-methylpiperidin-4-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 114516429
1-[2-(methanesulfonamido)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63149485
3-methyl-1-(2-pyrrolidin-1-ylethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 55166161
3-methyl-1-(2-propoxyethyl)pyrrolidine-3-carboxylic acid
CID 106454697
3-methyl-1-[(1-methylcyclopentyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63829455
N-(3-butoxypropyl)azetidine-1-carboxamide
CID 71943747
3-methyl-1-[2-(4-methylsulfonylphenoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122001060

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-propoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(3-propoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid (CID 82944645) is 3-methyl-1-(3-propoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(3-propoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(3-propoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid is CCCOCCCNC(=O)N1CCC(C)(C(=O)O)C1.
What is the InChIKey of 3-methyl-1-(3-propoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VRKCRHAWFWLGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-3-8-19-9-4-6-14-12(18)15-7-5-13(2,10-15)11(16)17/h3-10H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 3-methyl-1-(3-propoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid?
3-methyl-1-(3-propoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 272.34 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-propoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 82944645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).