(1R,2R,4R)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-(4-fluorophenoxy)-2-methylpyrrolidin-1-ium-1-carboxylic acid

C26H34FNO6P+ — CID 57303888

IUPAC(1R,2R,4R)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-(4-fluorophenoxy)-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCCOP(=O)(CCCCc1ccccc1)CC(=O)[N@@+]1(C(=O)O)C[C@H](Oc2ccc(F)cc2)C[C@H]1C
InChIInChI=1S/C26H33FNO6P/c1-3-33-35(32,16-8-7-11-21-9-5-4-6-10-21)19-25(29)28(26(30)31)18-24(17-20(28)2)34-23-14-12-22(27)13-15-23/h4-6,9-10,12-15,20,24H,3,7-8,11,16-19H2,1-2H3/p+1/t20-,24-,28-,35?/m1/s1
InChIKeyKLJUVLACTXFVGI-YTBQBPMQSA-O
MW506.53 g/mol
LogP5.72
Rot. Bonds11

About (1R,2R,4R)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-(4-fluorophenoxy)-2-methylpyrrolidin-1-ium-1-carboxylic acid

(1R,2R,4R)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-(4-fluorophenoxy)-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57303888) has the molecular formula C26H34FNO6P+ and a molecular weight of 506.53 g/mol. Its IUPAC name is (1R,2R,4R)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-(4-fluorophenoxy)-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-(4-fluorophenoxy)-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57303888
Molecular FormulaC26H34FNO6P+
Molecular Weight506.53 g/mol
Exact Mass506.21
IUPAC Name(1R,2R,4R)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-(4-fluorophenoxy)-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCCOP(=O)(CCCCc1ccccc1)CC(=O)[N@@+]1(C(=O)O)C[C@H](Oc2ccc(F)cc2)C[C@H]1C
InChIInChI=1S/C26H33FNO6P/c1-3-33-35(32,16-8-7-11-21-9-5-4-6-10-21)19-25(29)28(26(30)31)18-24(17-20(28)2)34-23-14-12-22(27)13-15-23/h4-6,9-10,12-15,20,24H,3,7-8,11,16-19H2,1-2H3/p+1/t20-,24-,28-,35?/m1/s1
InChIKeyKLJUVLACTXFVGI-YTBQBPMQSA-O
XLogP5.72
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.53
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-(4-fluorophenoxy)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (1R,2R,4R)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-(4-fluorophenoxy)-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57303888) is (1R,2R,4R)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-(4-fluorophenoxy)-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-(4-fluorophenoxy)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-(4-fluorophenoxy)-2-methylpyrrolidin-1-ium-1-carboxylic acid is CCOP(=O)(CCCCc1ccccc1)CC(=O)[N@@+]1(C(=O)O)C[C@H](Oc2ccc(F)cc2)C[C@H]1C.
What is the InChIKey of (1R,2R,4R)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-(4-fluorophenoxy)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is KLJUVLACTXFVGI-YTBQBPMQSA-O. The full InChI is InChI=1S/C26H33FNO6P/c1-3-33-35(32,16-8-7-11-21-9-5-4-6-10-21)19-25(29)28(26(30)31)18-24(17-20(28)2)34-23-14-12-22(27)13-15-23/h4-6,9-10,12-15,20,24H,3,7-8,11,16-19H2,1-2H3/p+1/t20-,24-,28-,35?/m1/s1.
What are the key properties of (1R,2R,4R)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-(4-fluorophenoxy)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(1R,2R,4R)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-(4-fluorophenoxy)-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 506.53 g/mol, XLogP of 5.72, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-(4-fluorophenoxy)-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57303888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).