1-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenyl]pyrrolidin-1-ium-1,2-dicarboxylic acid

C28H33FN3O7+ — CID 87284801

IUPAC1-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenyl]pyrrolidin-1-ium-1,2-dicarboxylic acid
SMILES[H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)c1ccc([N+]2(C(=O)O)CCCC2C(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C28H32FN3O7/c1-28(2,3)17-11-15(8-9-18(17)32(27(36)37)10-6-7-19(32)26(34)35)20(33)14-31-13-16-12-21(38-4)24(39-5)23(29)22(16)25(31)30/h8-9,11-12,19,30H,6-7,10,13-14H2,1-5H3,(H-,34,35,36,37)/p+1/b30-25-
InChIKeyOFVYMZLBCHCXMX-JVCXMKTPSA-O
MW542.58 g/mol
LogP4.40
Rot. Bonds7

About 1-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenyl]pyrrolidin-1-ium-1,2-dicarboxylic acid

1-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenyl]pyrrolidin-1-ium-1,2-dicarboxylic acid (PubChem CID 87284801) has the molecular formula C28H33FN3O7+ and a molecular weight of 542.58 g/mol. Its IUPAC name is 1-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenyl]pyrrolidin-1-ium-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenyl]pyrrolidin-1-ium-1,2-dicarboxylic acid
PubChem CID87284801
Molecular FormulaC28H33FN3O7+
Molecular Weight542.58 g/mol
Exact Mass542.23
IUPAC Name1-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenyl]pyrrolidin-1-ium-1,2-dicarboxylic acid
SMILES[H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)c1ccc([N+]2(C(=O)O)CCCC2C(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C28H32FN3O7/c1-28(2,3)17-11-15(8-9-18(17)32(27(36)37)10-6-7-19(32)26(34)35)20(33)14-31-13-16-12-21(38-4)24(39-5)23(29)22(16)25(31)30/h8-9,11-12,19,30H,6-7,10,13-14H2,1-5H3,(H-,34,35,36,37)/p+1/b30-25-
InChIKeyOFVYMZLBCHCXMX-JVCXMKTPSA-O
XLogP4.40
TPSA137.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.58
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenyl]pyrrolidin-1-ium-1,2-dicarboxylic acid?
The IUPAC name of 1-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenyl]pyrrolidin-1-ium-1,2-dicarboxylic acid (CID 87284801) is 1-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenyl]pyrrolidin-1-ium-1,2-dicarboxylic acid.
What is the SMILES notation for 1-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenyl]pyrrolidin-1-ium-1,2-dicarboxylic acid?
The canonical SMILES for 1-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenyl]pyrrolidin-1-ium-1,2-dicarboxylic acid is [H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)c1ccc([N+]2(C(=O)O)CCCC2C(=O)O)c(C(C)(C)C)c1.
What is the InChIKey of 1-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenyl]pyrrolidin-1-ium-1,2-dicarboxylic acid?
The InChIKey is OFVYMZLBCHCXMX-JVCXMKTPSA-O. The full InChI is InChI=1S/C28H32FN3O7/c1-28(2,3)17-11-15(8-9-18(17)32(27(36)37)10-6-7-19(32)26(34)35)20(33)14-31-13-16-12-21(38-4)24(39-5)23(29)22(16)25(31)30/h8-9,11-12,19,30H,6-7,10,13-14H2,1-5H3,(H-,34,35,36,37)/p+1/b30-25-.
What are the key properties of 1-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenyl]pyrrolidin-1-ium-1,2-dicarboxylic acid?
1-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenyl]pyrrolidin-1-ium-1,2-dicarboxylic acid has a molecular weight of 542.58 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenyl]pyrrolidin-1-ium-1,2-dicarboxylic acid is sourced from PubChem (CID 87284801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).