2-[(3R)-1-[2-[bis(4-fluoro-2-methylphenyl)methylideneamino]oxyethyl]pyrrolidin-3-yl]acetic acid

C23H26F2N2O3 — CID 20639017

IUPAC2-[(3R)-1-[2-[bis(4-fluoro-2-methylphenyl)methylideneamino]oxyethyl]pyrrolidin-3-yl]acetic acid
SMILESCc1cc(F)ccc1C(=NOCCN1CC[C@H](CC(=O)O)C1)c1ccc(F)cc1C
InChIInChI=1S/C23H26F2N2O3/c1-15-11-18(24)3-5-20(15)23(21-6-4-19(25)12-16(21)2)26-30-10-9-27-8-7-17(14-27)13-22(28)29/h3-6,11-12,17H,7-10,13-14H2,1-2H3,(H,28,29)/t17-/m1/s1
InChIKeyMEXIOIAGZUFRGS-QGZVFWFLSA-N
MW416.47 g/mol
LogP4.15
Rot. Bonds8

About 2-[(3R)-1-[2-[bis(4-fluoro-2-methylphenyl)methylideneamino]oxyethyl]pyrrolidin-3-yl]acetic acid

2-[(3R)-1-[2-[bis(4-fluoro-2-methylphenyl)methylideneamino]oxyethyl]pyrrolidin-3-yl]acetic acid (PubChem CID 20639017) has the molecular formula C23H26F2N2O3 and a molecular weight of 416.47 g/mol. Its IUPAC name is 2-[(3R)-1-[2-[bis(4-fluoro-2-methylphenyl)methylideneamino]oxyethyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-1-[2-[bis(4-fluoro-2-methylphenyl)methylideneamino]oxyethyl]pyrrolidin-3-yl]acetic acid
PubChem CID20639017
Molecular FormulaC23H26F2N2O3
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name2-[(3R)-1-[2-[bis(4-fluoro-2-methylphenyl)methylideneamino]oxyethyl]pyrrolidin-3-yl]acetic acid
SMILESCc1cc(F)ccc1C(=NOCCN1CC[C@H](CC(=O)O)C1)c1ccc(F)cc1C
InChIInChI=1S/C23H26F2N2O3/c1-15-11-18(24)3-5-20(15)23(21-6-4-19(25)12-16(21)2)26-30-10-9-27-8-7-17(14-27)13-22(28)29/h3-6,11-12,17H,7-10,13-14H2,1-2H3,(H,28,29)/t17-/m1/s1
InChIKeyMEXIOIAGZUFRGS-QGZVFWFLSA-N
XLogP4.15
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[2-[bis(4-fluoro-2-methylphenyl)methylideneamino]oxyethyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-1-[2-[bis(4-fluoro-2-methylphenyl)methylideneamino]oxyethyl]pyrrolidin-3-yl]acetic acid (CID 20639017) is 2-[(3R)-1-[2-[bis(4-fluoro-2-methylphenyl)methylideneamino]oxyethyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-1-[2-[bis(4-fluoro-2-methylphenyl)methylideneamino]oxyethyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-1-[2-[bis(4-fluoro-2-methylphenyl)methylideneamino]oxyethyl]pyrrolidin-3-yl]acetic acid is Cc1cc(F)ccc1C(=NOCCN1CC[C@H](CC(=O)O)C1)c1ccc(F)cc1C.
What is the InChIKey of 2-[(3R)-1-[2-[bis(4-fluoro-2-methylphenyl)methylideneamino]oxyethyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is MEXIOIAGZUFRGS-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H26F2N2O3/c1-15-11-18(24)3-5-20(15)23(21-6-4-19(25)12-16(21)2)26-30-10-9-27-8-7-17(14-27)13-22(28)29/h3-6,11-12,17H,7-10,13-14H2,1-2H3,(H,28,29)/t17-/m1/s1.
What are the key properties of 2-[(3R)-1-[2-[bis(4-fluoro-2-methylphenyl)methylideneamino]oxyethyl]pyrrolidin-3-yl]acetic acid?
2-[(3R)-1-[2-[bis(4-fluoro-2-methylphenyl)methylideneamino]oxyethyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 416.47 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[2-[bis(4-fluoro-2-methylphenyl)methylideneamino]oxyethyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 20639017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).