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

C16H22N2O4 — CID 122007190

IUPAC1-[2-(3-ethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCOc1cccc(CCNC(=O)N2CCC(C(=O)O)C2)c1
InChIInChI=1S/C16H22N2O4/c1-2-22-14-5-3-4-12(10-14)6-8-17-16(21)18-9-7-13(11-18)15(19)20/h3-5,10,13H,2,6-9,11H2,1H3,(H,17,21)(H,19,20)
InChIKeyIHLBLACCJUTIGJ-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.74
Rot. Bonds6

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

1-[2-(3-ethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122007190) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 1-[2-(3-ethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-ethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122007190
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name1-[2-(3-ethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCOc1cccc(CCNC(=O)N2CCC(C(=O)O)C2)c1
InChIInChI=1S/C16H22N2O4/c1-2-22-14-5-3-4-12(10-14)6-8-17-16(21)18-9-7-13(11-18)15(19)20/h3-5,10,13H,2,6-9,11H2,1H3,(H,17,21)(H,19,20)
InChIKeyIHLBLACCJUTIGJ-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

1-[2-(3-phenylmethoxyphenyl)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 122008421
1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65066222
1-[2-(2-ethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122000455
1-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119905107
1-[2-(3-fluoro-4-methoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122000671
1-(3-phenylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63032265
1-[(3-methoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 61029424
1-[2-(3-methoxycarbonylphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123341
4-[(3-ethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672581
1-(3-ethoxybenzoyl)piperidine-3-carboxylic acid
CID 54794301
1-[(3-ethoxyphenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745667
5-methyl-1-(2-phenylethylcarbamoyl)piperidine-3-carboxylic acid
CID 122121841

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(3-ethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 122007190) is 1-[2-(3-ethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3-ethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(3-ethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid is CCOc1cccc(CCNC(=O)N2CCC(C(=O)O)C2)c1.
What is the InChIKey of 1-[2-(3-ethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is IHLBLACCJUTIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-2-22-14-5-3-4-12(10-14)6-8-17-16(21)18-9-7-13(11-18)15(19)20/h3-5,10,13H,2,6-9,11H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 1-[2-(3-ethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
1-[2-(3-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-(3-ethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122007190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).