3-[1-[(2,6-difluorophenyl)methoxy]-2-methylpropyl]-4-nitro-5-phenylpyrrolidine-2-carboxylic acid

C22H24F2N2O5 — CID 69219511

IUPAC3-[1-[(2,6-difluorophenyl)methoxy]-2-methylpropyl]-4-nitro-5-phenylpyrrolidine-2-carboxylic acid
SMILESCC(C)C(OCc1c(F)cccc1F)C1C(C(=O)O)NC(c2ccccc2)C1[N+](=O)[O-]
InChIInChI=1S/C22H24F2N2O5/c1-12(2)21(31-11-14-15(23)9-6-10-16(14)24)17-19(22(27)28)25-18(20(17)26(29)30)13-7-4-3-5-8-13/h3-10,12,17-21,25H,11H2,1-2H3,(H,27,28)
InChIKeyYRZQKRFGVRRKHI-UHFFFAOYSA-N
MW434.44 g/mol
LogP3.57
Rot. Bonds8

About 3-[1-[(2,6-difluorophenyl)methoxy]-2-methylpropyl]-4-nitro-5-phenylpyrrolidine-2-carboxylic acid

3-[1-[(2,6-difluorophenyl)methoxy]-2-methylpropyl]-4-nitro-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 69219511) has the molecular formula C22H24F2N2O5 and a molecular weight of 434.44 g/mol. Its IUPAC name is 3-[1-[(2,6-difluorophenyl)methoxy]-2-methylpropyl]-4-nitro-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-[(2,6-difluorophenyl)methoxy]-2-methylpropyl]-4-nitro-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID69219511
Molecular FormulaC22H24F2N2O5
Molecular Weight434.44 g/mol
Exact Mass434.17
IUPAC Name3-[1-[(2,6-difluorophenyl)methoxy]-2-methylpropyl]-4-nitro-5-phenylpyrrolidine-2-carboxylic acid
SMILESCC(C)C(OCc1c(F)cccc1F)C1C(C(=O)O)NC(c2ccccc2)C1[N+](=O)[O-]
InChIInChI=1S/C22H24F2N2O5/c1-12(2)21(31-11-14-15(23)9-6-10-16(14)24)17-19(22(27)28)25-18(20(17)26(29)30)13-7-4-3-5-8-13/h3-10,12,17-21,25H,11H2,1-2H3,(H,27,28)
InChIKeyYRZQKRFGVRRKHI-UHFFFAOYSA-N
XLogP3.57
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 3-[1-[(2,6-difluorophenyl)methoxy]-2-methylpropyl]-4-nitro-5-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of 3-[1-[(2,6-difluorophenyl)methoxy]-2-methylpropyl]-4-nitro-5-phenylpyrrolidine-2-carboxylic acid (CID 69219511) is 3-[1-[(2,6-difluorophenyl)methoxy]-2-methylpropyl]-4-nitro-5-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-[1-[(2,6-difluorophenyl)methoxy]-2-methylpropyl]-4-nitro-5-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-[1-[(2,6-difluorophenyl)methoxy]-2-methylpropyl]-4-nitro-5-phenylpyrrolidine-2-carboxylic acid is CC(C)C(OCc1c(F)cccc1F)C1C(C(=O)O)NC(c2ccccc2)C1[N+](=O)[O-].
What is the InChIKey of 3-[1-[(2,6-difluorophenyl)methoxy]-2-methylpropyl]-4-nitro-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is YRZQKRFGVRRKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O5/c1-12(2)21(31-11-14-15(23)9-6-10-16(14)24)17-19(22(27)28)25-18(20(17)26(29)30)13-7-4-3-5-8-13/h3-10,12,17-21,25H,11H2,1-2H3,(H,27,28).
What are the key properties of 3-[1-[(2,6-difluorophenyl)methoxy]-2-methylpropyl]-4-nitro-5-phenylpyrrolidine-2-carboxylic acid?
3-[1-[(2,6-difluorophenyl)methoxy]-2-methylpropyl]-4-nitro-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 434.44 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2,6-difluorophenyl)methoxy]-2-methylpropyl]-4-nitro-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 69219511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).