tert-butyl (4S)-4-(5-bromo-2-fluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate

C20H25BrFNO5 — CID 154638332

IUPACtert-butyl (4S)-4-(5-bromo-2-fluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)CC(=O)C1C[C@@H](c2cc(Br)ccc2F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H25BrFNO5/c1-5-27-18(25)10-17(24)16-8-12(14-9-13(21)6-7-15(14)22)11-23(16)19(26)28-20(2,3)4/h6-7,9,12,16H,5,8,10-11H2,1-4H3/t12-,16?/m1/s1
InChIKeyJTDCTEFCVCCAHA-ZGTOLYCTSA-N
MW458.32 g/mol
LogP4.20
Rot. Bonds5

About tert-butyl (4S)-4-(5-bromo-2-fluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate

tert-butyl (4S)-4-(5-bromo-2-fluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate (PubChem CID 154638332) has the molecular formula C20H25BrFNO5 and a molecular weight of 458.32 g/mol. Its IUPAC name is tert-butyl (4S)-4-(5-bromo-2-fluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(5-bromo-2-fluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
PubChem CID154638332
Molecular FormulaC20H25BrFNO5
Molecular Weight458.32 g/mol
Exact Mass457.09
IUPAC Nametert-butyl (4S)-4-(5-bromo-2-fluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)CC(=O)C1C[C@@H](c2cc(Br)ccc2F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H25BrFNO5/c1-5-27-18(25)10-17(24)16-8-12(14-9-13(21)6-7-15(14)22)11-23(16)19(26)28-20(2,3)4/h6-7,9,12,16H,5,8,10-11H2,1-4H3/t12-,16?/m1/s1
InChIKeyJTDCTEFCVCCAHA-ZGTOLYCTSA-N
XLogP4.20
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.32
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(5-bromo-2-fluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-(5-bromo-2-fluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate (CID 154638332) is tert-butyl (4S)-4-(5-bromo-2-fluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-(5-bromo-2-fluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-(5-bromo-2-fluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate is CCOC(=O)CC(=O)C1C[C@@H](c2cc(Br)ccc2F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-(5-bromo-2-fluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate?
The InChIKey is JTDCTEFCVCCAHA-ZGTOLYCTSA-N. The full InChI is InChI=1S/C20H25BrFNO5/c1-5-27-18(25)10-17(24)16-8-12(14-9-13(21)6-7-15(14)22)11-23(16)19(26)28-20(2,3)4/h6-7,9,12,16H,5,8,10-11H2,1-4H3/t12-,16?/m1/s1.
What are the key properties of tert-butyl (4S)-4-(5-bromo-2-fluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate?
tert-butyl (4S)-4-(5-bromo-2-fluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate has a molecular weight of 458.32 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(5-bromo-2-fluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 154638332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).