benzyl (6E)-5-[(3-bromo-2-fluorophenyl)methyl]-6-hydroxyimino-4-azaspiro[2.4]heptane-4-carboxylate

C21H20BrFN2O3 — CID 170605483

IUPACbenzyl (6E)-5-[(3-bromo-2-fluorophenyl)methyl]-6-hydroxyimino-4-azaspiro[2.4]heptane-4-carboxylate
SMILESO=C(OCc1ccccc1)N1C(Cc2cccc(Br)c2F)/C(=N/O)CC12CC2
InChIInChI=1S/C21H20BrFN2O3/c22-16-8-4-7-15(19(16)23)11-18-17(24-27)12-21(9-10-21)25(18)20(26)28-13-14-5-2-1-3-6-14/h1-8,18,27H,9-13H2/b24-17+
InChIKeyWGTFKYHYLIDDSZ-JJIBRWJFSA-N
MW447.30 g/mol
LogP4.90
Rot. Bonds4

About benzyl (6E)-5-[(3-bromo-2-fluorophenyl)methyl]-6-hydroxyimino-4-azaspiro[2.4]heptane-4-carboxylate

benzyl (6E)-5-[(3-bromo-2-fluorophenyl)methyl]-6-hydroxyimino-4-azaspiro[2.4]heptane-4-carboxylate (PubChem CID 170605483) has the molecular formula C21H20BrFN2O3 and a molecular weight of 447.30 g/mol. Its IUPAC name is benzyl (6E)-5-[(3-bromo-2-fluorophenyl)methyl]-6-hydroxyimino-4-azaspiro[2.4]heptane-4-carboxylate.

Molecular Properties

Compound Namebenzyl (6E)-5-[(3-bromo-2-fluorophenyl)methyl]-6-hydroxyimino-4-azaspiro[2.4]heptane-4-carboxylate
PubChem CID170605483
Molecular FormulaC21H20BrFN2O3
Molecular Weight447.30 g/mol
Exact Mass446.06
IUPAC Namebenzyl (6E)-5-[(3-bromo-2-fluorophenyl)methyl]-6-hydroxyimino-4-azaspiro[2.4]heptane-4-carboxylate
SMILESO=C(OCc1ccccc1)N1C(Cc2cccc(Br)c2F)/C(=N/O)CC12CC2
InChIInChI=1S/C21H20BrFN2O3/c22-16-8-4-7-15(19(16)23)11-18-17(24-27)12-21(9-10-21)25(18)20(26)28-13-14-5-2-1-3-6-14/h1-8,18,27H,9-13H2/b24-17+
InChIKeyWGTFKYHYLIDDSZ-JJIBRWJFSA-N
XLogP4.90
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.30
LogP ≤ 54.90
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

benzyl (2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-fluoropyrrolidine-1-carboxylate
CID 58490866
(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid
CID 137461409
benzyl N-[1-(3-bromo-2-fluorophenyl)but-3-en-2-yl]-N-but-3-enylcarbamate
CID 169173909
benzyl 6-[(3-bromo-2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 169173983
Benzyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxy-4-methylpyrrolidine-1-carboxylate
CID 169174045
benzyl (3E,5R)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-5-methylpyrrolidine-1-carboxylate
CID 170605450
benzyl (5R)-2-[(3-bromo-2-fluorophenyl)methyl]-5-methyl-3-nitropyrrolidine-1-carboxylate
CID 170605594
Benzyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyiminopyrrolidine-1-carboxylate
CID 170774819
Benzyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-nitropyrrolidine-1-carboxylate
CID 170774836
benzyl (5R)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-5-methylpyrrolidine-1-carboxylate
CID 170774881
benzyl (3E)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyiminopyrrolidine-1-carboxylate
CID 172088633
benzyl (5R)-2-[(3-bromo-2-fluorophenyl)methyl]-5-methylpyrrolidine-1-carboxylate
CID 172088687

Frequently Asked Questions

What is the IUPAC name of benzyl (6E)-5-[(3-bromo-2-fluorophenyl)methyl]-6-hydroxyimino-4-azaspiro[2.4]heptane-4-carboxylate?
The IUPAC name of benzyl (6E)-5-[(3-bromo-2-fluorophenyl)methyl]-6-hydroxyimino-4-azaspiro[2.4]heptane-4-carboxylate (CID 170605483) is benzyl (6E)-5-[(3-bromo-2-fluorophenyl)methyl]-6-hydroxyimino-4-azaspiro[2.4]heptane-4-carboxylate.
What is the SMILES notation for benzyl (6E)-5-[(3-bromo-2-fluorophenyl)methyl]-6-hydroxyimino-4-azaspiro[2.4]heptane-4-carboxylate?
The canonical SMILES for benzyl (6E)-5-[(3-bromo-2-fluorophenyl)methyl]-6-hydroxyimino-4-azaspiro[2.4]heptane-4-carboxylate is O=C(OCc1ccccc1)N1C(Cc2cccc(Br)c2F)/C(=N/O)CC12CC2.
What is the InChIKey of benzyl (6E)-5-[(3-bromo-2-fluorophenyl)methyl]-6-hydroxyimino-4-azaspiro[2.4]heptane-4-carboxylate?
The InChIKey is WGTFKYHYLIDDSZ-JJIBRWJFSA-N. The full InChI is InChI=1S/C21H20BrFN2O3/c22-16-8-4-7-15(19(16)23)11-18-17(24-27)12-21(9-10-21)25(18)20(26)28-13-14-5-2-1-3-6-14/h1-8,18,27H,9-13H2/b24-17+.
What are the key properties of benzyl (6E)-5-[(3-bromo-2-fluorophenyl)methyl]-6-hydroxyimino-4-azaspiro[2.4]heptane-4-carboxylate?
benzyl (6E)-5-[(3-bromo-2-fluorophenyl)methyl]-6-hydroxyimino-4-azaspiro[2.4]heptane-4-carboxylate has a molecular weight of 447.30 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6E)-5-[(3-bromo-2-fluorophenyl)methyl]-6-hydroxyimino-4-azaspiro[2.4]heptane-4-carboxylate is sourced from PubChem (CID 170605483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).