benzyl (2S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyiminopyrrolidine-1-carboxylate

C19H18BrFN2O3 — CID 174216578

IUPACbenzyl (2S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyiminopyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(=NO)[C@@H]1Cc1cccc(Br)c1F
InChIInChI=1S/C19H18BrFN2O3/c20-15-8-4-7-14(18(15)21)11-17-16(22-25)9-10-23(17)19(24)26-12-13-5-2-1-3-6-13/h1-8,17,25H,9-12H2/t17-/m0/s1
InChIKeySXYLQNSPXNJBJF-KRWDZBQOSA-N
MW421.27 g/mol
LogP4.37
Rot. Bonds4

About benzyl (2S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyiminopyrrolidine-1-carboxylate

benzyl (2S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyiminopyrrolidine-1-carboxylate (PubChem CID 174216578) has the molecular formula C19H18BrFN2O3 and a molecular weight of 421.27 g/mol. Its IUPAC name is benzyl (2S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyiminopyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyiminopyrrolidine-1-carboxylate
PubChem CID174216578
Molecular FormulaC19H18BrFN2O3
Molecular Weight421.27 g/mol
Exact Mass420.05
IUPAC Namebenzyl (2S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyiminopyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(=NO)[C@@H]1Cc1cccc(Br)c1F
InChIInChI=1S/C19H18BrFN2O3/c20-15-8-4-7-14(18(15)21)11-17-16(22-25)9-10-23(17)19(24)26-12-13-5-2-1-3-6-13/h1-8,17,25H,9-12H2/t17-/m0/s1
InChIKeySXYLQNSPXNJBJF-KRWDZBQOSA-N
XLogP4.37
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.27
LogP ≤ 54.37
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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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyiminopyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyiminopyrrolidine-1-carboxylate (CID 174216578) is benzyl (2S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyiminopyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyiminopyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyiminopyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(=NO)[C@@H]1Cc1cccc(Br)c1F.
What is the InChIKey of benzyl (2S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyiminopyrrolidine-1-carboxylate?
The InChIKey is SXYLQNSPXNJBJF-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18BrFN2O3/c20-15-8-4-7-14(18(15)21)11-17-16(22-25)9-10-23(17)19(24)26-12-13-5-2-1-3-6-13/h1-8,17,25H,9-12H2/t17-/m0/s1.
What are the key properties of benzyl (2S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyiminopyrrolidine-1-carboxylate?
benzyl (2S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyiminopyrrolidine-1-carboxylate has a molecular weight of 421.27 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyiminopyrrolidine-1-carboxylate is sourced from PubChem (CID 174216578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).