tert-butyl (4R)-4-(3-bromo-2,6-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate

C20H24BrF2NO5 — CID 154638350

IUPACtert-butyl (4R)-4-(3-bromo-2,6-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)CC(=O)C1C[C@H](c2c(F)ccc(Br)c2F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H24BrF2NO5/c1-5-28-16(26)9-15(25)14-8-11(10-24(14)19(27)29-20(2,3)4)17-13(22)7-6-12(21)18(17)23/h6-7,11,14H,5,8-10H2,1-4H3/t11-,14?/m0/s1
InChIKeyBGXHDMUPIGUVAD-ZSOXZCCMSA-N
MW476.31 g/mol
LogP4.34
Rot. Bonds5

About tert-butyl (4R)-4-(3-bromo-2,6-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate

tert-butyl (4R)-4-(3-bromo-2,6-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate (PubChem CID 154638350) has the molecular formula C20H24BrF2NO5 and a molecular weight of 476.31 g/mol. Its IUPAC name is tert-butyl (4R)-4-(3-bromo-2,6-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-(3-bromo-2,6-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
PubChem CID154638350
Molecular FormulaC20H24BrF2NO5
Molecular Weight476.31 g/mol
Exact Mass475.08
IUPAC Nametert-butyl (4R)-4-(3-bromo-2,6-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)CC(=O)C1C[C@H](c2c(F)ccc(Br)c2F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H24BrF2NO5/c1-5-28-16(26)9-15(25)14-8-11(10-24(14)19(27)29-20(2,3)4)17-13(22)7-6-12(21)18(17)23/h6-7,11,14H,5,8-10H2,1-4H3/t11-,14?/m0/s1
InChIKeyBGXHDMUPIGUVAD-ZSOXZCCMSA-N
XLogP4.34
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.31
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-(3-bromo-2,6-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4R)-4-(3-bromo-2,6-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate (CID 154638350) is tert-butyl (4R)-4-(3-bromo-2,6-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-(3-bromo-2,6-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-(3-bromo-2,6-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate is CCOC(=O)CC(=O)C1C[C@H](c2c(F)ccc(Br)c2F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R)-4-(3-bromo-2,6-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate?
The InChIKey is BGXHDMUPIGUVAD-ZSOXZCCMSA-N. The full InChI is InChI=1S/C20H24BrF2NO5/c1-5-28-16(26)9-15(25)14-8-11(10-24(14)19(27)29-20(2,3)4)17-13(22)7-6-12(21)18(17)23/h6-7,11,14H,5,8-10H2,1-4H3/t11-,14?/m0/s1.
What are the key properties of tert-butyl (4R)-4-(3-bromo-2,6-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate?
tert-butyl (4R)-4-(3-bromo-2,6-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate has a molecular weight of 476.31 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-(3-bromo-2,6-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 154638350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).