tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-methoxyiminopyrrolidine-1-carboxylate

C17H22BrFN2O3 — CID 156742743

IUPACtert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-methoxyiminopyrrolidine-1-carboxylate
SMILESCON=C1CCN(C(=O)OC(C)(C)C)C1Cc1cccc(Br)c1F
InChIInChI=1S/C17H22BrFN2O3/c1-17(2,3)24-16(22)21-9-8-13(20-23-4)14(21)10-11-6-5-7-12(18)15(11)19/h5-7,14H,8-10H2,1-4H3
InChIKeyFLTGJXUIIRWFJP-UHFFFAOYSA-N
MW401.28 g/mol
LogP4.14
Rot. Bonds3

About tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-methoxyiminopyrrolidine-1-carboxylate

tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-methoxyiminopyrrolidine-1-carboxylate (PubChem CID 156742743) has the molecular formula C17H22BrFN2O3 and a molecular weight of 401.28 g/mol. Its IUPAC name is tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-methoxyiminopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-methoxyiminopyrrolidine-1-carboxylate
PubChem CID156742743
Molecular FormulaC17H22BrFN2O3
Molecular Weight401.28 g/mol
Exact Mass400.08
IUPAC Nametert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-methoxyiminopyrrolidine-1-carboxylate
SMILESCON=C1CCN(C(=O)OC(C)(C)C)C1Cc1cccc(Br)c1F
InChIInChI=1S/C17H22BrFN2O3/c1-17(2,3)24-16(22)21-9-8-13(20-23-4)14(21)10-11-6-5-7-12(18)15(11)19/h5-7,14H,8-10H2,1-4H3
InChIKeyFLTGJXUIIRWFJP-UHFFFAOYSA-N
XLogP4.14
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.28
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-methoxyiminopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-methoxyiminopyrrolidine-1-carboxylate (CID 156742743) is tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-methoxyiminopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-methoxyiminopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-methoxyiminopyrrolidine-1-carboxylate is CON=C1CCN(C(=O)OC(C)(C)C)C1Cc1cccc(Br)c1F.
What is the InChIKey of tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-methoxyiminopyrrolidine-1-carboxylate?
The InChIKey is FLTGJXUIIRWFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrFN2O3/c1-17(2,3)24-16(22)21-9-8-13(20-23-4)14(21)10-11-6-5-7-12(18)15(11)19/h5-7,14H,8-10H2,1-4H3.
What are the key properties of tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-methoxyiminopyrrolidine-1-carboxylate?
tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-methoxyiminopyrrolidine-1-carboxylate has a molecular weight of 401.28 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-methoxyiminopyrrolidine-1-carboxylate is sourced from PubChem (CID 156742743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).