1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

C20H27FN2O5 — CID 69414727

IUPAC1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(COCc1ccc(F)cc1)NCCCCCC(=O)N1CCCC1C(=O)O
InChIInChI=1S/C20H27FN2O5/c21-16-9-7-15(8-10-16)13-28-14-18(24)22-11-3-1-2-6-19(25)23-12-4-5-17(23)20(26)27/h7-10,17H,1-6,11-14H2,(H,22,24)(H,26,27)
InChIKeyVTCXBXOGDZCUBZ-UHFFFAOYSA-N
MW394.44 g/mol
LogP2.09
Rot. Bonds11

About 1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 69414727) has the molecular formula C20H27FN2O5 and a molecular weight of 394.44 g/mol. Its IUPAC name is 1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID69414727
Molecular FormulaC20H27FN2O5
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC Name1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(COCc1ccc(F)cc1)NCCCCCC(=O)N1CCCC1C(=O)O
InChIInChI=1S/C20H27FN2O5/c21-16-9-7-15(8-10-16)13-28-14-18(24)22-11-3-1-2-6-19(25)23-12-4-5-17(23)20(26)27/h7-10,17H,1-6,11-14H2,(H,22,24)(H,26,27)
InChIKeyVTCXBXOGDZCUBZ-UHFFFAOYSA-N
XLogP2.09
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.09
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 1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (CID 69414727) is 1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is O=C(COCc1ccc(F)cc1)NCCCCCC(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VTCXBXOGDZCUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O5/c21-16-9-7-15(8-10-16)13-28-14-18(24)22-11-3-1-2-6-19(25)23-12-4-5-17(23)20(26)27/h7-10,17H,1-6,11-14H2,(H,22,24)(H,26,27).
What are the key properties of 1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 394.44 g/mol, XLogP of 2.09, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 69414727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).