1-[2-[2-(3-fluorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride

C15H20ClFN2O4 — CID 119905101

IUPAC1-[2-[2-(3-fluorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(CN1CCC(C(=O)O)C1)NCCOc1cccc(F)c1
InChIInChI=1S/C15H19FN2O4.ClH/c16-12-2-1-3-13(8-12)22-7-5-17-14(19)10-18-6-4-11(9-18)15(20)21;/h1-3,8,11H,4-7,9-10H2,(H,17,19)(H,20,21);1H
InChIKeyYHIUEOFQQPYNSU-UHFFFAOYSA-N
MW346.79 g/mol
LogP1.15
Rot. Bonds7

About 1-[2-[2-(3-fluorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride

1-[2-[2-(3-fluorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 119905101) has the molecular formula C15H20ClFN2O4 and a molecular weight of 346.79 g/mol. Its IUPAC name is 1-[2-[2-(3-fluorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[2-[2-(3-fluorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID119905101
Molecular FormulaC15H20ClFN2O4
Molecular Weight346.79 g/mol
Exact Mass346.11
IUPAC Name1-[2-[2-(3-fluorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(CN1CCC(C(=O)O)C1)NCCOc1cccc(F)c1
InChIInChI=1S/C15H19FN2O4.ClH/c16-12-2-1-3-13(8-12)22-7-5-17-14(19)10-18-6-4-11(9-18)15(20)21;/h1-3,8,11H,4-7,9-10H2,(H,17,19)(H,20,21);1H
InChIKeyYHIUEOFQQPYNSU-UHFFFAOYSA-N
XLogP1.15
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.79
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-(3-fluorophenoxy)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119908348
1-[2-oxo-2-(2-phenoxyethylamino)ethyl]pyrrolidine-3-carboxylic acid
CID 63030488
1-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119905107
2-[(3R)-3-aminopyrrolidin-1-yl]-N-(2-phenoxyethyl)acetamide;hydrochloride
CID 119905333
1-[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid
CID 119908123
N-[2-(3-fluorophenoxy)ethyl]-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]acetamide
CID 86868045
2-[3-(methylamino)pyrrolidin-1-yl]-N-(2-phenoxyethyl)acetamide
CID 81493988
2-[3-(methylaminomethyl)pyrrolidin-1-yl]-N-(2-phenoxyethyl)acetamide;hydrochloride
CID 119922080
N-[2-(3-fluorophenoxy)ethyl]-2-phenylacetamide
CID 110483020
2-(3-aminopiperidin-1-yl)-N-(2-phenoxyethyl)acetamide;hydrochloride
CID 119910163
2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-N-[2-(3-fluorophenoxy)ethyl]acetamide
CID 92634189
1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904461

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3-fluorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-[2-[2-(3-fluorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride (CID 119905101) is 1-[2-[2-(3-fluorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[2-[2-(3-fluorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[2-[2-(3-fluorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride is Cl.O=C(CN1CCC(C(=O)O)C1)NCCOc1cccc(F)c1.
What is the InChIKey of 1-[2-[2-(3-fluorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is YHIUEOFQQPYNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O4.ClH/c16-12-2-1-3-13(8-12)22-7-5-17-14(19)10-18-6-4-11(9-18)15(20)21;/h1-3,8,11H,4-7,9-10H2,(H,17,19)(H,20,21);1H.
What are the key properties of 1-[2-[2-(3-fluorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride?
1-[2-[2-(3-fluorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 346.79 g/mol, XLogP of 1.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3-fluorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 119905101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).