1-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]carbonylpyrrolidine-2-carboxylic acid

C30H36FN3O7 — CID 91559735

IUPAC1-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]carbonylpyrrolidine-2-carboxylic acid
SMILES[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1ccc(OC(=O)N2CCCC2C(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C30H36FN3O7/c1-6-39-23-14-18-15-33(27(32)24(18)25(31)26(23)40-7-2)16-21(35)17-10-11-22(19(13-17)30(3,4)5)41-29(38)34-12-8-9-20(34)28(36)37/h10-11,13-14,20,32H,6-9,12,15-16H2,1-5H3,(H,36,37)/b32-27-
InChIKeyZTTTVYKIXUNGGW-MXNGAVTRSA-N
MW569.63 g/mol
LogP4.99
Rot. Bonds9

About 1-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]carbonylpyrrolidine-2-carboxylic acid

1-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]carbonylpyrrolidine-2-carboxylic acid (PubChem CID 91559735) has the molecular formula C30H36FN3O7 and a molecular weight of 569.63 g/mol. Its IUPAC name is 1-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]carbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]carbonylpyrrolidine-2-carboxylic acid
PubChem CID91559735
Molecular FormulaC30H36FN3O7
Molecular Weight569.63 g/mol
Exact Mass569.25
IUPAC Name1-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]carbonylpyrrolidine-2-carboxylic acid
SMILES[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1ccc(OC(=O)N2CCCC2C(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C30H36FN3O7/c1-6-39-23-14-18-15-33(27(32)24(18)25(31)26(23)40-7-2)16-21(35)17-10-11-22(19(13-17)30(3,4)5)41-29(38)34-12-8-9-20(34)28(36)37/h10-11,13-14,20,32H,6-9,12,15-16H2,1-5H3,(H,36,37)/b32-27-
InChIKeyZTTTVYKIXUNGGW-MXNGAVTRSA-N
XLogP4.99
TPSA129.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.63
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]carbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]carbonylpyrrolidine-2-carboxylic acid (CID 91559735) is 1-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]carbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]carbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]carbonylpyrrolidine-2-carboxylic acid is [H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1ccc(OC(=O)N2CCCC2C(=O)O)c(C(C)(C)C)c1.
What is the InChIKey of 1-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]carbonylpyrrolidine-2-carboxylic acid?
The InChIKey is ZTTTVYKIXUNGGW-MXNGAVTRSA-N. The full InChI is InChI=1S/C30H36FN3O7/c1-6-39-23-14-18-15-33(27(32)24(18)25(31)26(23)40-7-2)16-21(35)17-10-11-22(19(13-17)30(3,4)5)41-29(38)34-12-8-9-20(34)28(36)37/h10-11,13-14,20,32H,6-9,12,15-16H2,1-5H3,(H,36,37)/b32-27-.
What are the key properties of 1-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]carbonylpyrrolidine-2-carboxylic acid?
1-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]carbonylpyrrolidine-2-carboxylic acid has a molecular weight of 569.63 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]carbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 91559735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).