1-[2-[2-(3-fluorophenoxy)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride

C16H22ClFN2O4 — CID 119908348

IUPAC1-[2-[2-(3-fluorophenoxy)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCl.O=C(CN1CCC(C(=O)O)CC1)NCCOc1cccc(F)c1
InChIInChI=1S/C16H21FN2O4.ClH/c17-13-2-1-3-14(10-13)23-9-6-18-15(20)11-19-7-4-12(5-8-19)16(21)22;/h1-3,10,12H,4-9,11H2,(H,18,20)(H,21,22);1H
InChIKeyQHXIBWQMEIPNMW-UHFFFAOYSA-N
MW360.81 g/mol
LogP1.54
Rot. Bonds7

About 1-[2-[2-(3-fluorophenoxy)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride

1-[2-[2-(3-fluorophenoxy)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride (PubChem CID 119908348) has the molecular formula C16H22ClFN2O4 and a molecular weight of 360.81 g/mol. Its IUPAC name is 1-[2-[2-(3-fluorophenoxy)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[2-[2-(3-fluorophenoxy)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
PubChem CID119908348
Molecular FormulaC16H22ClFN2O4
Molecular Weight360.81 g/mol
Exact Mass360.13
IUPAC Name1-[2-[2-(3-fluorophenoxy)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCl.O=C(CN1CCC(C(=O)O)CC1)NCCOc1cccc(F)c1
InChIInChI=1S/C16H21FN2O4.ClH/c17-13-2-1-3-14(10-13)23-9-6-18-15(20)11-19-7-4-12(5-8-19)16(21)22;/h1-3,10,12H,4-9,11H2,(H,18,20)(H,21,22);1H
InChIKeyQHXIBWQMEIPNMW-UHFFFAOYSA-N
XLogP1.54
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.81
LogP ≤ 51.54
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]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119905101
1-[2-oxo-2-(2-phenoxyethylamino)ethyl]pyrrolidine-3-carboxylic acid
CID 63030488
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
1-[2-[(3-butoxyphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxylic acid
CID 119907001
N-[2-(3-fluorophenoxy)ethyl]-2-phenylacetamide
CID 110483020
1-[2-oxo-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]ethyl]piperidine-4-carboxylic acid
CID 119907704
2-[(3R)-3-aminopyrrolidin-1-yl]-N-(2-phenoxyethyl)acetamide;hydrochloride
CID 119905333
N-[2-(3-chlorophenoxy)ethyl]-2-(4-cyclohexyloxypiperidin-1-yl)acetamide
CID 86873849
N-[2-(3-methylphenoxy)ethyl]-2-(4-pyrazolidin-3-ylpiperidin-1-yl)acetamide
CID 75617168
2-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-N-phenylacetamide
CID 36947804
1-[2-oxo-2-[3-(1-phenylethoxy)propylamino]ethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907219

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3-fluorophenoxy)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 1-[2-[2-(3-fluorophenoxy)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride (CID 119908348) is 1-[2-[2-(3-fluorophenoxy)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[2-[2-(3-fluorophenoxy)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[2-[2-(3-fluorophenoxy)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride is Cl.O=C(CN1CCC(C(=O)O)CC1)NCCOc1cccc(F)c1.
What is the InChIKey of 1-[2-[2-(3-fluorophenoxy)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride?
The InChIKey is QHXIBWQMEIPNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O4.ClH/c17-13-2-1-3-14(10-13)23-9-6-18-15(20)11-19-7-4-12(5-8-19)16(21)22;/h1-3,10,12H,4-9,11H2,(H,18,20)(H,21,22);1H.
What are the key properties of 1-[2-[2-(3-fluorophenoxy)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride?
1-[2-[2-(3-fluorophenoxy)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride has a molecular weight of 360.81 g/mol, XLogP of 1.54, 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]piperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 119908348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).