1-[3-(3,5-dimethoxyphenoxy)propylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C18H26N2O6 — CID 122005796

IUPAC1-[3-(3,5-dimethoxyphenoxy)propylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCOc1cc(OC)cc(OCCCNC(=O)N2CCC(C)(C(=O)O)C2)c1
InChIInChI=1S/C18H26N2O6/c1-18(16(21)22)5-7-20(12-18)17(23)19-6-4-8-26-15-10-13(24-2)9-14(11-15)25-3/h9-11H,4-8,12H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyDNQLCVARNKEDLG-UHFFFAOYSA-N
MW366.41 g/mol
LogP1.98
Rot. Bonds8

About 1-[3-(3,5-dimethoxyphenoxy)propylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[3-(3,5-dimethoxyphenoxy)propylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122005796) has the molecular formula C18H26N2O6 and a molecular weight of 366.41 g/mol. Its IUPAC name is 1-[3-(3,5-dimethoxyphenoxy)propylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3,5-dimethoxyphenoxy)propylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122005796
Molecular FormulaC18H26N2O6
Molecular Weight366.41 g/mol
Exact Mass366.18
IUPAC Name1-[3-(3,5-dimethoxyphenoxy)propylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCOc1cc(OC)cc(OCCCNC(=O)N2CCC(C)(C(=O)O)C2)c1
InChIInChI=1S/C18H26N2O6/c1-18(16(21)22)5-7-20(12-18)17(23)19-6-4-8-26-15-10-13(24-2)9-14(11-15)25-3/h9-11H,4-8,12H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyDNQLCVARNKEDLG-UHFFFAOYSA-N
XLogP1.98
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
3-methyl-1-(3-propoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 82944645
3-methyl-1-[2-(4-methylsulfonylphenoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122001060
1-[2-(4-chloro-3-fluorophenoxy)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122016453
1-[3-(3,5-dimethoxyphenoxy)propylcarbamoyl]piperidine-4-carboxylic acid
CID 122005787
N-[2-(3,5-dimethoxyphenoxy)ethyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 112975652
N-[2-(3,5-dimethoxyphenoxy)ethyl]piperidine-1-carboxamide
CID 112975604
1-(2-carbamoyloxyethylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 83203614
1-[[4-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122004897
1-(3-ethoxypropylcarbamoyl)-3-methylpiperidine-3-carboxylic acid
CID 63135648
1-[2-(3,5-dimethoxyphenoxy)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122006872
3-methyl-1-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122011451

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethoxyphenoxy)propylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(3,5-dimethoxyphenoxy)propylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122005796) is 1-[3-(3,5-dimethoxyphenoxy)propylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(3,5-dimethoxyphenoxy)propylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(3,5-dimethoxyphenoxy)propylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid is COc1cc(OC)cc(OCCCNC(=O)N2CCC(C)(C(=O)O)C2)c1.
What is the InChIKey of 1-[3-(3,5-dimethoxyphenoxy)propylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is DNQLCVARNKEDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O6/c1-18(16(21)22)5-7-20(12-18)17(23)19-6-4-8-26-15-10-13(24-2)9-14(11-15)25-3/h9-11H,4-8,12H2,1-3H3,(H,19,23)(H,21,22).
What are the key properties of 1-[3-(3,5-dimethoxyphenoxy)propylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[3-(3,5-dimethoxyphenoxy)propylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 366.41 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethoxyphenoxy)propylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122005796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).