tert-butyl (2R)-2-[2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-3-ethoxy-3-oxopropanoyl]pyrrolidine-1-carboxylate

C23H28BrF2N3O5 — CID 163388493

IUPACtert-butyl (2R)-2-[2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-3-ethoxy-3-oxopropanoyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(C(=O)[C@H]1CCCN1C(=O)OC(C)(C)C)n1cc2c(C(F)F)cc(Br)c(C)c2n1
InChIInChI=1S/C23H28BrF2N3O5/c1-6-33-21(31)18(19(30)16-8-7-9-28(16)22(32)34-23(3,4)5)29-11-14-13(20(25)26)10-15(24)12(2)17(14)27-29/h10-11,16,18,20H,6-9H2,1-5H3/t16-,18?/m1/s1
InChIKeyMWVRJQLCFKXFIT-PYUWXLGESA-N
MW544.39 g/mol
LogP5.12
Rot. Bonds6

About tert-butyl (2R)-2-[2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-3-ethoxy-3-oxopropanoyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-3-ethoxy-3-oxopropanoyl]pyrrolidine-1-carboxylate (PubChem CID 163388493) has the molecular formula C23H28BrF2N3O5 and a molecular weight of 544.39 g/mol. Its IUPAC name is tert-butyl (2R)-2-[2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-3-ethoxy-3-oxopropanoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-3-ethoxy-3-oxopropanoyl]pyrrolidine-1-carboxylate
PubChem CID163388493
Molecular FormulaC23H28BrF2N3O5
Molecular Weight544.39 g/mol
Exact Mass543.12
IUPAC Nametert-butyl (2R)-2-[2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-3-ethoxy-3-oxopropanoyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(C(=O)[C@H]1CCCN1C(=O)OC(C)(C)C)n1cc2c(C(F)F)cc(Br)c(C)c2n1
InChIInChI=1S/C23H28BrF2N3O5/c1-6-33-21(31)18(19(30)16-8-7-9-28(16)22(32)34-23(3,4)5)29-11-14-13(20(25)26)10-15(24)12(2)17(14)27-29/h10-11,16,18,20H,6-9H2,1-5H3/t16-,18?/m1/s1
InChIKeyMWVRJQLCFKXFIT-PYUWXLGESA-N
XLogP5.12
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.39
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
tert-butyl (2S,4R)-2-[2-(6-bromo-4-chloro-7-methoxyindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylate
CID 158568900
[2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]ethyl] acetate
CID 175909216
butane;ethane;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 145080394
2-O-tert-butyl 1-O-ethyl (2R)-pyrrolidine-1,2-dicarboxylate
CID 66902636
1-O-tert-butyl 2-O-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 7569458
tert-butyl (5S)-5-[2-[[2-amino-4-bromo-6-(difluoromethyl)-3-methylphenyl]methylideneamino]-3-ethoxy-3-oxopropanoyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 163388526
1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propane
CID 144591642
tert-butyl 2-(5-bromopent-1-en-2-yl)pyrrolidine-1-carboxylate
CID 101202508
tert-butyl 2-(2-ethoxy-1-hydroxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 134373593
2-O-[2-(4-bromo-3-methylphenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 59166386
tert-butyl (2S)-2-carbonofluoridoylpyrrolidine-1-carboxylate
CID 10878587

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-3-ethoxy-3-oxopropanoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-3-ethoxy-3-oxopropanoyl]pyrrolidine-1-carboxylate (CID 163388493) is tert-butyl (2R)-2-[2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-3-ethoxy-3-oxopropanoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-3-ethoxy-3-oxopropanoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-3-ethoxy-3-oxopropanoyl]pyrrolidine-1-carboxylate is CCOC(=O)C(C(=O)[C@H]1CCCN1C(=O)OC(C)(C)C)n1cc2c(C(F)F)cc(Br)c(C)c2n1.
What is the InChIKey of tert-butyl (2R)-2-[2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-3-ethoxy-3-oxopropanoyl]pyrrolidine-1-carboxylate?
The InChIKey is MWVRJQLCFKXFIT-PYUWXLGESA-N. The full InChI is InChI=1S/C23H28BrF2N3O5/c1-6-33-21(31)18(19(30)16-8-7-9-28(16)22(32)34-23(3,4)5)29-11-14-13(20(25)26)10-15(24)12(2)17(14)27-29/h10-11,16,18,20H,6-9H2,1-5H3/t16-,18?/m1/s1.
What are the key properties of tert-butyl (2R)-2-[2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-3-ethoxy-3-oxopropanoyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-3-ethoxy-3-oxopropanoyl]pyrrolidine-1-carboxylate has a molecular weight of 544.39 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-3-ethoxy-3-oxopropanoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 163388493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).