tert-butyl (2S,4R)-2-[2-(6-bromo-4-chloro-7-methoxyindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylate

C22H26BrClFN3O6 — CID 158568900

IUPACtert-butyl (2S,4R)-2-[2-(6-bromo-4-chloro-7-methoxyindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCCOC(=O)C(C(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C)n1cc2c(Cl)cc(Br)c(OC)c2n1
InChIInChI=1S/C22H26BrClFN3O6/c1-6-33-20(30)17(28-10-12-14(24)8-13(23)19(32-5)16(12)26-28)18(29)15-7-11(25)9-27(15)21(31)34-22(2,3)4/h8,10-11,15,17H,6-7,9H2,1-5H3/t11-,15+,17?/m1/s1
InChIKeyHRVJERBCMDWNQK-UXMYHRSUSA-N
MW562.82 g/mol
LogP4.48
Rot. Bonds6

About tert-butyl (2S,4R)-2-[2-(6-bromo-4-chloro-7-methoxyindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[2-(6-bromo-4-chloro-7-methoxyindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 158568900) has the molecular formula C22H26BrClFN3O6 and a molecular weight of 562.82 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[2-(6-bromo-4-chloro-7-methoxyindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[2-(6-bromo-4-chloro-7-methoxyindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID158568900
Molecular FormulaC22H26BrClFN3O6
Molecular Weight562.82 g/mol
Exact Mass561.07
IUPAC Nametert-butyl (2S,4R)-2-[2-(6-bromo-4-chloro-7-methoxyindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCCOC(=O)C(C(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C)n1cc2c(Cl)cc(Br)c(OC)c2n1
InChIInChI=1S/C22H26BrClFN3O6/c1-6-33-20(30)17(28-10-12-14(24)8-13(23)19(32-5)16(12)26-28)18(29)15-7-11(25)9-27(15)21(31)34-22(2,3)4/h8,10-11,15,17H,6-7,9H2,1-5H3/t11-,15+,17?/m1/s1
InChIKeyHRVJERBCMDWNQK-UXMYHRSUSA-N
XLogP4.48
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.82
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,4R)-2-[(2R)-2-(6-bromo-4-chloro-7-ethylindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylate
CID 175730207
tert-butyl (2R)-2-[2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-3-ethoxy-3-oxopropanoyl]pyrrolidine-1-carboxylate
CID 163388493
(2S,4R)-2-[2-(6-bromo-4-fluoroindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 155412987
tert-butyl (5S)-5-[2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-3-ethoxy-3-oxopropanoyl]-4-azaspiro[2.4]heptane-4-carboxylate
CID 163388523
ethyl 2-(6-bromo-4,7-dichloroindazol-2-yl)-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate
CID 155413977
tert-butyl (2S,4S)-2-carbamothioyl-4-fluoropyrrolidine-1-carboxylate
CID 88899008
1-O-tert-butyl 2-O-methyl (4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 68725739
(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 24903603
ethyl 3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carboxylate
CID 156705863
1-O-tert-butyl 2-O-ethyl 5-fluoropiperidine-1,2-dicarboxylate
CID 83855010
2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 122491760
tert-butyl (2S,4R)-2-[3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine
CID 158790233

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[2-(6-bromo-4-chloro-7-methoxyindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[2-(6-bromo-4-chloro-7-methoxyindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylate (CID 158568900) is tert-butyl (2S,4R)-2-[2-(6-bromo-4-chloro-7-methoxyindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[2-(6-bromo-4-chloro-7-methoxyindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[2-(6-bromo-4-chloro-7-methoxyindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylate is CCOC(=O)C(C(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C)n1cc2c(Cl)cc(Br)c(OC)c2n1.
What is the InChIKey of tert-butyl (2S,4R)-2-[2-(6-bromo-4-chloro-7-methoxyindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is HRVJERBCMDWNQK-UXMYHRSUSA-N. The full InChI is InChI=1S/C22H26BrClFN3O6/c1-6-33-20(30)17(28-10-12-14(24)8-13(23)19(32-5)16(12)26-28)18(29)15-7-11(25)9-27(15)21(31)34-22(2,3)4/h8,10-11,15,17H,6-7,9H2,1-5H3/t11-,15+,17?/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[2-(6-bromo-4-chloro-7-methoxyindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[2-(6-bromo-4-chloro-7-methoxyindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 562.82 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[2-(6-bromo-4-chloro-7-methoxyindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 158568900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).