tert-butyl 3-[[4-[6-(ethoxymethoxy)-2-fluoro-3-methoxybenzoyl]benzoyl]amino]pyrrolidine-1-carboxylate

C27H33FN2O7 — CID 142582959

IUPACtert-butyl 3-[[4-[6-(ethoxymethoxy)-2-fluoro-3-methoxybenzoyl]benzoyl]amino]pyrrolidine-1-carboxylate
SMILESCCOCOc1ccc(OC)c(F)c1C(=O)c1ccc(C(=O)NC2CCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C27H33FN2O7/c1-6-35-16-36-20-11-12-21(34-5)23(28)22(20)24(31)17-7-9-18(10-8-17)25(32)29-19-13-14-30(15-19)26(33)37-27(2,3)4/h7-12,19H,6,13-16H2,1-5H3,(H,29,32)
InChIKeyOSIZBZNYARYYBR-UHFFFAOYSA-N
MW516.57 g/mol
LogP4.18
Rot. Bonds9

About tert-butyl 3-[[4-[6-(ethoxymethoxy)-2-fluoro-3-methoxybenzoyl]benzoyl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[4-[6-(ethoxymethoxy)-2-fluoro-3-methoxybenzoyl]benzoyl]amino]pyrrolidine-1-carboxylate (PubChem CID 142582959) has the molecular formula C27H33FN2O7 and a molecular weight of 516.57 g/mol. Its IUPAC name is tert-butyl 3-[[4-[6-(ethoxymethoxy)-2-fluoro-3-methoxybenzoyl]benzoyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[6-(ethoxymethoxy)-2-fluoro-3-methoxybenzoyl]benzoyl]amino]pyrrolidine-1-carboxylate
PubChem CID142582959
Molecular FormulaC27H33FN2O7
Molecular Weight516.57 g/mol
Exact Mass516.23
IUPAC Nametert-butyl 3-[[4-[6-(ethoxymethoxy)-2-fluoro-3-methoxybenzoyl]benzoyl]amino]pyrrolidine-1-carboxylate
SMILESCCOCOc1ccc(OC)c(F)c1C(=O)c1ccc(C(=O)NC2CCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C27H33FN2O7/c1-6-35-16-36-20-11-12-21(34-5)23(28)22(20)24(31)17-7-9-18(10-8-17)25(32)29-19-13-14-30(15-19)26(33)37-27(2,3)4/h7-12,19H,6,13-16H2,1-5H3,(H,29,32)
InChIKeyOSIZBZNYARYYBR-UHFFFAOYSA-N
XLogP4.18
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.57
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[6-(ethoxymethoxy)-2-fluoro-3-methoxybenzoyl]benzoyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[6-(ethoxymethoxy)-2-fluoro-3-methoxybenzoyl]benzoyl]amino]pyrrolidine-1-carboxylate (CID 142582959) is tert-butyl 3-[[4-[6-(ethoxymethoxy)-2-fluoro-3-methoxybenzoyl]benzoyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[6-(ethoxymethoxy)-2-fluoro-3-methoxybenzoyl]benzoyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[6-(ethoxymethoxy)-2-fluoro-3-methoxybenzoyl]benzoyl]amino]pyrrolidine-1-carboxylate is CCOCOc1ccc(OC)c(F)c1C(=O)c1ccc(C(=O)NC2CCN(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl 3-[[4-[6-(ethoxymethoxy)-2-fluoro-3-methoxybenzoyl]benzoyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is OSIZBZNYARYYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN2O7/c1-6-35-16-36-20-11-12-21(34-5)23(28)22(20)24(31)17-7-9-18(10-8-17)25(32)29-19-13-14-30(15-19)26(33)37-27(2,3)4/h7-12,19H,6,13-16H2,1-5H3,(H,29,32).
What are the key properties of tert-butyl 3-[[4-[6-(ethoxymethoxy)-2-fluoro-3-methoxybenzoyl]benzoyl]amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[4-[6-(ethoxymethoxy)-2-fluoro-3-methoxybenzoyl]benzoyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 516.57 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[6-(ethoxymethoxy)-2-fluoro-3-methoxybenzoyl]benzoyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 142582959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).