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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3S)-3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylate
CID 169298596
tert-butyl 3-[(2-fluoro-3-methoxybenzoyl)amino]piperidine-1-carboxylate
CID 146123551
tert-butyl 3-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate
CID 66630666
[(3R,4R)-3-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate
CID 70284806
[4-[3-(dimethylamino)-2-fluoro-6-(methoxymethoxy)benzoyl]benzoyl] 3-[[4-(methoxymethoxy)benzoyl]amino]azepane-1-carboperoxoate
CID 57238590
tert-butyl (3S)-3-[(5-fluoro-2-methoxybenzoyl)amino]piperidine-1-carboxylate
CID 146123662
tert-butyl 3-[[3-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]amino]pyrrolidine-1-carboxylate
CID 175084829
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496
tert-butyl 3-[(4-azidobenzoyl)amino]pyrrolidine-1-carboxylate
CID 118983509
(4S)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]azepane-1-carboxamide
CID 173213521
tert-butyl (3S,4S)-3-amino-4-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]pyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3,4-diaminopyrrolidine-1-carboxylate;4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoic acid;N-[(3S,4S)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]pyridine-4-carboxamide;pyridine-4-carboxylic acid
CID 160933360
tert-butyl 3-[(3-amino-4-propan-2-yloxybenzoyl)amino]pyrrolidine-1-carboxylate
CID 171933166

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).