1-[2-(2-ethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid

C16H22N2O4 — CID 122000455

IUPAC1-[2-(2-ethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCOc1ccccc1CCNC(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C16H22N2O4/c1-2-22-14-6-4-3-5-12(14)7-9-17-16(21)18-10-8-13(11-18)15(19)20/h3-6,13H,2,7-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyUPFSYMDWNWXUAS-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.74
Rot. Bonds6

About 1-[2-(2-ethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid

1-[2-(2-ethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122000455) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 1-[2-(2-ethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-ethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122000455
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name1-[2-(2-ethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCOc1ccccc1CCNC(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C16H22N2O4/c1-2-22-14-6-4-3-5-12(14)7-9-17-16(21)18-10-8-13(11-18)15(19)20/h3-6,13H,2,7-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyUPFSYMDWNWXUAS-UHFFFAOYSA-N
XLogP1.74
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,4R,7R,7aR)-N-[2-(2-ethoxyphenyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
CID 98775483
1-[2-(3-ethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122007190
1-[2-(5-chloro-2-ethoxyphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123285
1-[(4-chloro-2-ethoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122007640
1-(3-phenylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63032265
1-[2-(2-methoxy-3-pyridinyl)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 122014852
1-[[2-(4-methylphenoxy)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122001134
1-[(3-ethoxy-3-oxopropyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63031772
ethyl 1-[2-(2-bromophenyl)ethylcarbamoyl]piperidine-4-carboxylate
CID 48964132
4-ethoxy-N-[2-(2-ethoxyphenyl)ethyl]-N'-methylpiperidine-1-carboximidamide
CID 111958497
1-[2-(2-propan-2-ylphenoxy)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122001774
N-[2-(2-ethoxyphenyl)ethyl]pyrrolidine-3-carboxamide
CID 119772912

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2-ethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 122000455) is 1-[2-(2-ethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-ethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-ethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid is CCOc1ccccc1CCNC(=O)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-[2-(2-ethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is UPFSYMDWNWXUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-2-22-14-6-4-3-5-12(14)7-9-17-16(21)18-10-8-13(11-18)15(19)20/h3-6,13H,2,7-11H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 1-[2-(2-ethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
1-[2-(2-ethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 306.36 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122000455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).