2-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carboxylic acid

C17H23ClFNO5 — CID 66862867

IUPAC2-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carboxylic acid
SMILESCOCCCC[C@](O)(c1cccc(Cl)c1F)C1CN(C(=O)O)CCO1
InChIInChI=1S/C17H23ClFNO5/c1-24-9-3-2-7-17(23,12-5-4-6-13(18)15(12)19)14-11-20(16(21)22)8-10-25-14/h4-6,14,23H,2-3,7-11H2,1H3,(H,21,22)/t14?,17-/m0/s1
InChIKeyMHXLZXGEJCPSQY-JRZJBTRGSA-N
MW375.82 g/mol
LogP2.86
Rot. Bonds7

About 2-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carboxylic acid

2-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carboxylic acid (PubChem CID 66862867) has the molecular formula C17H23ClFNO5 and a molecular weight of 375.82 g/mol. Its IUPAC name is 2-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carboxylic acid
PubChem CID66862867
Molecular FormulaC17H23ClFNO5
Molecular Weight375.82 g/mol
Exact Mass375.12
IUPAC Name2-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carboxylic acid
SMILESCOCCCC[C@](O)(c1cccc(Cl)c1F)C1CN(C(=O)O)CCO1
InChIInChI=1S/C17H23ClFNO5/c1-24-9-3-2-7-17(23,12-5-4-6-13(18)15(12)19)14-11-20(16(21)22)8-10-25-14/h4-6,14,23H,2-3,7-11H2,1H3,(H,21,22)/t14?,17-/m0/s1
InChIKeyMHXLZXGEJCPSQY-JRZJBTRGSA-N
XLogP2.86
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 ≤ 52.86
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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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carboxylic acid?
The IUPAC name of 2-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carboxylic acid (CID 66862867) is 2-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carboxylic acid.
What is the SMILES notation for 2-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carboxylic acid?
The canonical SMILES for 2-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carboxylic acid is COCCCC[C@](O)(c1cccc(Cl)c1F)C1CN(C(=O)O)CCO1.
What is the InChIKey of 2-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carboxylic acid?
The InChIKey is MHXLZXGEJCPSQY-JRZJBTRGSA-N. The full InChI is InChI=1S/C17H23ClFNO5/c1-24-9-3-2-7-17(23,12-5-4-6-13(18)15(12)19)14-11-20(16(21)22)8-10-25-14/h4-6,14,23H,2-3,7-11H2,1H3,(H,21,22)/t14?,17-/m0/s1.
What are the key properties of 2-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carboxylic acid?
2-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carboxylic acid has a molecular weight of 375.82 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 66862867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).