2-[5-(3-chloro-2-fluorophenyl)-5-hydroxy-5-methoxypentyl]morpholine-4-carboxylic acid

C17H23ClFNO5 — CID 69175913

IUPAC2-[5-(3-chloro-2-fluorophenyl)-5-hydroxy-5-methoxypentyl]morpholine-4-carboxylic acid
SMILESCOC(O)(CCCCC1CN(C(=O)O)CCO1)c1cccc(Cl)c1F
InChIInChI=1S/C17H23ClFNO5/c1-24-17(23,13-6-4-7-14(18)15(13)19)8-3-2-5-12-11-20(16(21)22)9-10-25-12/h4,6-7,12,23H,2-3,5,8-11H2,1H3,(H,21,22)
InChIKeyQTELIRWPKDAKHZ-UHFFFAOYSA-N
MW375.82 g/mol
LogP3.21
Rot. Bonds7

About 2-[5-(3-chloro-2-fluorophenyl)-5-hydroxy-5-methoxypentyl]morpholine-4-carboxylic acid

2-[5-(3-chloro-2-fluorophenyl)-5-hydroxy-5-methoxypentyl]morpholine-4-carboxylic acid (PubChem CID 69175913) has the molecular formula C17H23ClFNO5 and a molecular weight of 375.82 g/mol. Its IUPAC name is 2-[5-(3-chloro-2-fluorophenyl)-5-hydroxy-5-methoxypentyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-(3-chloro-2-fluorophenyl)-5-hydroxy-5-methoxypentyl]morpholine-4-carboxylic acid
PubChem CID69175913
Molecular FormulaC17H23ClFNO5
Molecular Weight375.82 g/mol
Exact Mass375.12
IUPAC Name2-[5-(3-chloro-2-fluorophenyl)-5-hydroxy-5-methoxypentyl]morpholine-4-carboxylic acid
SMILESCOC(O)(CCCCC1CN(C(=O)O)CCO1)c1cccc(Cl)c1F
InChIInChI=1S/C17H23ClFNO5/c1-24-17(23,13-6-4-7-14(18)15(13)19)8-3-2-5-12-11-20(16(21)22)9-10-25-12/h4,6-7,12,23H,2-3,5,8-11H2,1H3,(H,21,22)
InChIKeyQTELIRWPKDAKHZ-UHFFFAOYSA-N
XLogP3.21
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.82
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chloro-2-fluorophenyl)-5-hydroxy-5-methoxypentyl]morpholine-4-carboxylic acid?
The IUPAC name of 2-[5-(3-chloro-2-fluorophenyl)-5-hydroxy-5-methoxypentyl]morpholine-4-carboxylic acid (CID 69175913) is 2-[5-(3-chloro-2-fluorophenyl)-5-hydroxy-5-methoxypentyl]morpholine-4-carboxylic acid.
What is the SMILES notation for 2-[5-(3-chloro-2-fluorophenyl)-5-hydroxy-5-methoxypentyl]morpholine-4-carboxylic acid?
The canonical SMILES for 2-[5-(3-chloro-2-fluorophenyl)-5-hydroxy-5-methoxypentyl]morpholine-4-carboxylic acid is COC(O)(CCCCC1CN(C(=O)O)CCO1)c1cccc(Cl)c1F.
What is the InChIKey of 2-[5-(3-chloro-2-fluorophenyl)-5-hydroxy-5-methoxypentyl]morpholine-4-carboxylic acid?
The InChIKey is QTELIRWPKDAKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFNO5/c1-24-17(23,13-6-4-7-14(18)15(13)19)8-3-2-5-12-11-20(16(21)22)9-10-25-12/h4,6-7,12,23H,2-3,5,8-11H2,1H3,(H,21,22).
What are the key properties of 2-[5-(3-chloro-2-fluorophenyl)-5-hydroxy-5-methoxypentyl]morpholine-4-carboxylic acid?
2-[5-(3-chloro-2-fluorophenyl)-5-hydroxy-5-methoxypentyl]morpholine-4-carboxylic acid has a molecular weight of 375.82 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chloro-2-fluorophenyl)-5-hydroxy-5-methoxypentyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 69175913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).