tert-butyl 3-[[1-(1-fluoro-1-iodo-2-oxo-2-phenylmethoxyethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate

C21H24FIN2O5 — CID 170393955

IUPACtert-butyl 3-[[1-(1-fluoro-1-iodo-2-oxo-2-phenylmethoxyethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(OCC2(C(F)(I)C(=O)OCc3ccccc3)CC2)n1
InChIInChI=1S/C21H24FIN2O5/c1-19(2,3)30-18(27)25-12-9-16(24-25)29-14-20(10-11-20)21(22,23)17(26)28-13-15-7-5-4-6-8-15/h4-9,12H,10-11,13-14H2,1-3H3
InChIKeyAKQYMAYLJQXYLA-UHFFFAOYSA-N
MW530.33 g/mol
LogP4.67
Rot. Bonds7

About tert-butyl 3-[[1-(1-fluoro-1-iodo-2-oxo-2-phenylmethoxyethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate

tert-butyl 3-[[1-(1-fluoro-1-iodo-2-oxo-2-phenylmethoxyethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate (PubChem CID 170393955) has the molecular formula C21H24FIN2O5 and a molecular weight of 530.33 g/mol. Its IUPAC name is tert-butyl 3-[[1-(1-fluoro-1-iodo-2-oxo-2-phenylmethoxyethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[1-(1-fluoro-1-iodo-2-oxo-2-phenylmethoxyethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate
PubChem CID170393955
Molecular FormulaC21H24FIN2O5
Molecular Weight530.33 g/mol
Exact Mass530.07
IUPAC Nametert-butyl 3-[[1-(1-fluoro-1-iodo-2-oxo-2-phenylmethoxyethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(OCC2(C(F)(I)C(=O)OCc3ccccc3)CC2)n1
InChIInChI=1S/C21H24FIN2O5/c1-19(2,3)30-18(27)25-12-9-16(24-25)29-14-20(10-11-20)21(22,23)17(26)28-13-15-7-5-4-6-8-15/h4-9,12H,10-11,13-14H2,1-3H3
InChIKeyAKQYMAYLJQXYLA-UHFFFAOYSA-N
XLogP4.67
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.33
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-(1-fluoro-1-iodo-2-oxo-2-phenylmethoxyethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[[1-(1-fluoro-1-iodo-2-oxo-2-phenylmethoxyethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate (CID 170393955) is tert-butyl 3-[[1-(1-fluoro-1-iodo-2-oxo-2-phenylmethoxyethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[1-(1-fluoro-1-iodo-2-oxo-2-phenylmethoxyethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[1-(1-fluoro-1-iodo-2-oxo-2-phenylmethoxyethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1ccc(OCC2(C(F)(I)C(=O)OCc3ccccc3)CC2)n1.
What is the InChIKey of tert-butyl 3-[[1-(1-fluoro-1-iodo-2-oxo-2-phenylmethoxyethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate?
The InChIKey is AKQYMAYLJQXYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FIN2O5/c1-19(2,3)30-18(27)25-12-9-16(24-25)29-14-20(10-11-20)21(22,23)17(26)28-13-15-7-5-4-6-8-15/h4-9,12H,10-11,13-14H2,1-3H3.
What are the key properties of tert-butyl 3-[[1-(1-fluoro-1-iodo-2-oxo-2-phenylmethoxyethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate?
tert-butyl 3-[[1-(1-fluoro-1-iodo-2-oxo-2-phenylmethoxyethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate has a molecular weight of 530.33 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[1-(1-fluoro-1-iodo-2-oxo-2-phenylmethoxyethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate is sourced from PubChem (CID 170393955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).