1-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride

C16H23ClN2O4 — CID 119904873

IUPAC1-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCCOc1ccccc1NC(=O)C(C)N1CCC(C(=O)O)C1.Cl
InChIInChI=1S/C16H22N2O4.ClH/c1-3-22-14-7-5-4-6-13(14)17-15(19)11(2)18-9-8-12(10-18)16(20)21;/h4-7,11-12H,3,8-10H2,1-2H3,(H,17,19)(H,20,21);1H
InChIKeyMYLWYAZZBNDMRD-UHFFFAOYSA-N
MW342.82 g/mol
LogP2.24
Rot. Bonds6

About 1-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride

1-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 119904873) has the molecular formula C16H23ClN2O4 and a molecular weight of 342.82 g/mol. Its IUPAC name is 1-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID119904873
Molecular FormulaC16H23ClN2O4
Molecular Weight342.82 g/mol
Exact Mass342.13
IUPAC Name1-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCCOc1ccccc1NC(=O)C(C)N1CCC(C(=O)O)C1.Cl
InChIInChI=1S/C16H22N2O4.ClH/c1-3-22-14-7-5-4-6-13(14)17-15(19)11(2)18-9-8-12(10-18)16(20)21;/h4-7,11-12H,3,8-10H2,1-2H3,(H,17,19)(H,20,21);1H
InChIKeyMYLWYAZZBNDMRD-UHFFFAOYSA-N
XLogP2.24
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.82
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-ethoxyphenyl)propanamide;hydrochloride
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1-[1-(2-bromoanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
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2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-ethoxyphenyl)propanamide
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(2R)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-(2-ethoxyphenyl)propanamide
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CID 42883794
N-(2-ethoxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylacetamide
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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride (CID 119904873) is 1-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride is CCOc1ccccc1NC(=O)C(C)N1CCC(C(=O)O)C1.Cl.
What is the InChIKey of 1-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is MYLWYAZZBNDMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4.ClH/c1-3-22-14-7-5-4-6-13(14)17-15(19)11(2)18-9-8-12(10-18)16(20)21;/h4-7,11-12H,3,8-10H2,1-2H3,(H,17,19)(H,20,21);1H.
What are the key properties of 1-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride?
1-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 342.82 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 119904873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).