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

C23H28BrClFN3O5 — CID 175730207

IUPACtert-butyl (2S,4R)-2-[(2R)-2-(6-bromo-4-chloro-7-ethylindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCCOC(=O)[C@@H](C(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C)n1cc2c(Cl)cc(Br)c(CC)c2n1
InChIInChI=1S/C23H28BrClFN3O5/c1-6-13-15(24)9-16(25)14-11-29(27-18(13)14)19(21(31)33-7-2)20(30)17-8-12(26)10-28(17)22(32)34-23(3,4)5/h9,11-12,17,19H,6-8,10H2,1-5H3/t12-,17+,19-/m1/s1
InChIKeyOXOSKUAXTPWVMO-JLBUNGTFSA-N
MW560.85 g/mol
LogP5.04
Rot. Bonds6

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

tert-butyl (2S,4R)-2-[(2R)-2-(6-bromo-4-chloro-7-ethylindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 175730207) has the molecular formula C23H28BrClFN3O5 and a molecular weight of 560.85 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(2R)-2-(6-bromo-4-chloro-7-ethylindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[(2R)-2-(6-bromo-4-chloro-7-ethylindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID175730207
Molecular FormulaC23H28BrClFN3O5
Molecular Weight560.85 g/mol
Exact Mass559.09
IUPAC Nametert-butyl (2S,4R)-2-[(2R)-2-(6-bromo-4-chloro-7-ethylindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCCOC(=O)[C@@H](C(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C)n1cc2c(Cl)cc(Br)c(CC)c2n1
InChIInChI=1S/C23H28BrClFN3O5/c1-6-13-15(24)9-16(25)14-11-29(27-18(13)14)19(21(31)33-7-2)20(30)17-8-12(26)10-28(17)22(32)34-23(3,4)5/h9,11-12,17,19H,6-8,10H2,1-5H3/t12-,17+,19-/m1/s1
InChIKeyOXOSKUAXTPWVMO-JLBUNGTFSA-N
XLogP5.04
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.85
LogP ≤ 55.04
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 (2S,4R)-2-[2-(6-bromo-4-chloro-7-methoxyindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylate
CID 158568900
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
tert-butyl (2S,4S)-2-carbamothioyl-4-fluoropyrrolidine-1-carboxylate
CID 88899008
(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
tert-butyl (2S,4S)-4-fluoro-2-(hydrazinecarbonyl)pyrrolidine-1-carboxylate
CID 90181745
tert-butyl (2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carboxylate
CID 157121444

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[(2R)-2-(6-bromo-4-chloro-7-ethylindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl (2S,4R)-2-[(2R)-2-(6-bromo-4-chloro-7-ethylindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[(2R)-2-(6-bromo-4-chloro-7-ethylindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[(2R)-2-(6-bromo-4-chloro-7-ethylindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylate is CCOC(=O)[C@@H](C(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C)n1cc2c(Cl)cc(Br)c(CC)c2n1.
What is the InChIKey of tert-butyl (2S,4R)-2-[(2R)-2-(6-bromo-4-chloro-7-ethylindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is OXOSKUAXTPWVMO-JLBUNGTFSA-N. The full InChI is InChI=1S/C23H28BrClFN3O5/c1-6-13-15(24)9-16(25)14-11-29(27-18(13)14)19(21(31)33-7-2)20(30)17-8-12(26)10-28(17)22(32)34-23(3,4)5/h9,11-12,17,19H,6-8,10H2,1-5H3/t12-,17+,19-/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[(2R)-2-(6-bromo-4-chloro-7-ethylindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[(2R)-2-(6-bromo-4-chloro-7-ethylindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 560.85 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[(2R)-2-(6-bromo-4-chloro-7-ethylindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 175730207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).