tert-butyl (3E)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-4-methylpyrrolidine-1-carboxylate

C17H22BrFN2O3 — CID 166107547

IUPACtert-butyl (3E)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-4-methylpyrrolidine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)C(Cc2cccc(Br)c2F)/C1=N/O
InChIInChI=1S/C17H22BrFN2O3/c1-10-9-21(16(22)24-17(2,3)4)13(15(10)20-23)8-11-6-5-7-12(18)14(11)19/h5-7,10,13,23H,8-9H2,1-4H3/b20-15+
InChIKeyNDTFDVSQCLLURO-HMMYKYKNSA-N
MW401.28 g/mol
LogP4.22
Rot. Bonds2

About tert-butyl (3E)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-4-methylpyrrolidine-1-carboxylate

tert-butyl (3E)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-4-methylpyrrolidine-1-carboxylate (PubChem CID 166107547) has the molecular formula C17H22BrFN2O3 and a molecular weight of 401.28 g/mol. Its IUPAC name is tert-butyl (3E)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3E)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-4-methylpyrrolidine-1-carboxylate
PubChem CID166107547
Molecular FormulaC17H22BrFN2O3
Molecular Weight401.28 g/mol
Exact Mass400.08
IUPAC Nametert-butyl (3E)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-4-methylpyrrolidine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)C(Cc2cccc(Br)c2F)/C1=N/O
InChIInChI=1S/C17H22BrFN2O3/c1-10-9-21(16(22)24-17(2,3)4)13(15(10)20-23)8-11-6-5-7-12(18)14(11)19/h5-7,10,13,23H,8-9H2,1-4H3/b20-15+
InChIKeyNDTFDVSQCLLURO-HMMYKYKNSA-N
XLogP4.22
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.28
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 2-(3-bromo-4-fluorophenyl)pyrrolidine-1-carboxylate
CID 53419945
tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate
CID 58490465
tert-butyl (2S)-2-[4-(4-bromo-2-fluorophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58490570
(Z)-tert-butyl 4-((5-bromo-2-fluorophenyl)(hydroxyimino)methyl)piperidine-1-carboxylate
CID 118865546
tert-butyl 4-[(Z)-C-(5-bromo-2-fluorophenyl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate
CID 118865547
tert-butyl (2R,3R)-3-amino-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 137460964
(2S,3S)-tert-Butyl 3-amino-2-(3-bromo-2-fluorobenzyl)pyrrolidine-1-carboxylate
CID 137460965
Tert-butyl 3-amino-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 137460966
tert-butyl (2R,3R)-3-amino-2-[(3-bromo-5-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 137461239
tert-butyl (2S,3S)-3-amino-2-[(3-bromo-5-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 137461244
Tert-butyl 3-amino-2-[(3-bromo-5-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 137461248
tert-butyl (2R,3R)-3-amino-2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 137461470

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3E)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3E)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-4-methylpyrrolidine-1-carboxylate (CID 166107547) is tert-butyl (3E)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3E)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3E)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-4-methylpyrrolidine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)C(Cc2cccc(Br)c2F)/C1=N/O.
What is the InChIKey of tert-butyl (3E)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-4-methylpyrrolidine-1-carboxylate?
The InChIKey is NDTFDVSQCLLURO-HMMYKYKNSA-N. The full InChI is InChI=1S/C17H22BrFN2O3/c1-10-9-21(16(22)24-17(2,3)4)13(15(10)20-23)8-11-6-5-7-12(18)14(11)19/h5-7,10,13,23H,8-9H2,1-4H3/b20-15+.
What are the key properties of tert-butyl (3E)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-4-methylpyrrolidine-1-carboxylate?
tert-butyl (3E)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-4-methylpyrrolidine-1-carboxylate has a molecular weight of 401.28 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3E)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 166107547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).