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

C19H18BrFN2O4 — CID 170774836

IUPACbenzyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-nitropyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC([N+](=O)[O-])C1Cc1cccc(Br)c1F
InChIInChI=1S/C19H18BrFN2O4/c20-15-8-4-7-14(18(15)21)11-17-16(23(25)26)9-10-22(17)19(24)27-12-13-5-2-1-3-6-13/h1-8,16-17H,9-12H2
InChIKeyWPEWDVGLLPOXFY-UHFFFAOYSA-N
MW437.27 g/mol
LogP4.19
Rot. Bonds5

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

benzyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-nitropyrrolidine-1-carboxylate (PubChem CID 170774836) has the molecular formula C19H18BrFN2O4 and a molecular weight of 437.27 g/mol. Its IUPAC name is benzyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-nitropyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-nitropyrrolidine-1-carboxylate
PubChem CID170774836
Molecular FormulaC19H18BrFN2O4
Molecular Weight437.27 g/mol
Exact Mass436.04
IUPAC Namebenzyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-nitropyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC([N+](=O)[O-])C1Cc1cccc(Br)c1F
InChIInChI=1S/C19H18BrFN2O4/c20-15-8-4-7-14(18(15)21)11-17-16(23(25)26)9-10-22(17)19(24)27-12-13-5-2-1-3-6-13/h1-8,16-17H,9-12H2
InChIKeyWPEWDVGLLPOXFY-UHFFFAOYSA-N
XLogP4.19
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.27
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 2-[(3-bromo-2-fluorophenyl)methyl]-3-nitropyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-nitropyrrolidine-1-carboxylate (CID 170774836) is benzyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-nitropyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-nitropyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-nitropyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC([N+](=O)[O-])C1Cc1cccc(Br)c1F.
What is the InChIKey of benzyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-nitropyrrolidine-1-carboxylate?
The InChIKey is WPEWDVGLLPOXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFN2O4/c20-15-8-4-7-14(18(15)21)11-17-16(23(25)26)9-10-22(17)19(24)27-12-13-5-2-1-3-6-13/h1-8,16-17H,9-12H2.
What are the key properties of benzyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-nitropyrrolidine-1-carboxylate?
benzyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-nitropyrrolidine-1-carboxylate has a molecular weight of 437.27 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-nitropyrrolidine-1-carboxylate is sourced from PubChem (CID 170774836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).