benzyl (5R)-2-[(3-bromo-2-fluorophenyl)methyl]-5-methyl-3-nitropyrrolidine-1-carboxylate

C20H20BrFN2O4 — CID 170605594

IUPACbenzyl (5R)-2-[(3-bromo-2-fluorophenyl)methyl]-5-methyl-3-nitropyrrolidine-1-carboxylate
SMILESC[C@@H]1CC([N+](=O)[O-])C(Cc2cccc(Br)c2F)N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H20BrFN2O4/c1-13-10-18(24(26)27)17(11-15-8-5-9-16(21)19(15)22)23(13)20(25)28-12-14-6-3-2-4-7-14/h2-9,13,17-18H,10-12H2,1H3/t13-,17?,18?/m1/s1
InChIKeyLLELUVOMEYVVBH-NLNFPOJYSA-N
MW451.29 g/mol
LogP4.58
Rot. Bonds5

About benzyl (5R)-2-[(3-bromo-2-fluorophenyl)methyl]-5-methyl-3-nitropyrrolidine-1-carboxylate

benzyl (5R)-2-[(3-bromo-2-fluorophenyl)methyl]-5-methyl-3-nitropyrrolidine-1-carboxylate (PubChem CID 170605594) has the molecular formula C20H20BrFN2O4 and a molecular weight of 451.29 g/mol. Its IUPAC name is benzyl (5R)-2-[(3-bromo-2-fluorophenyl)methyl]-5-methyl-3-nitropyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (5R)-2-[(3-bromo-2-fluorophenyl)methyl]-5-methyl-3-nitropyrrolidine-1-carboxylate
PubChem CID170605594
Molecular FormulaC20H20BrFN2O4
Molecular Weight451.29 g/mol
Exact Mass450.06
IUPAC Namebenzyl (5R)-2-[(3-bromo-2-fluorophenyl)methyl]-5-methyl-3-nitropyrrolidine-1-carboxylate
SMILESC[C@@H]1CC([N+](=O)[O-])C(Cc2cccc(Br)c2F)N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H20BrFN2O4/c1-13-10-18(24(26)27)17(11-15-8-5-9-16(21)19(15)22)23(13)20(25)28-12-14-6-3-2-4-7-14/h2-9,13,17-18H,10-12H2,1H3/t13-,17?,18?/m1/s1
InChIKeyLLELUVOMEYVVBH-NLNFPOJYSA-N
XLogP4.58
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.29
LogP ≤ 54.58
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 (5R)-2-[(3-bromo-2-fluorophenyl)methyl]-5-methyl-3-nitropyrrolidine-1-carboxylate?
The IUPAC name of benzyl (5R)-2-[(3-bromo-2-fluorophenyl)methyl]-5-methyl-3-nitropyrrolidine-1-carboxylate (CID 170605594) is benzyl (5R)-2-[(3-bromo-2-fluorophenyl)methyl]-5-methyl-3-nitropyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (5R)-2-[(3-bromo-2-fluorophenyl)methyl]-5-methyl-3-nitropyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (5R)-2-[(3-bromo-2-fluorophenyl)methyl]-5-methyl-3-nitropyrrolidine-1-carboxylate is C[C@@H]1CC([N+](=O)[O-])C(Cc2cccc(Br)c2F)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (5R)-2-[(3-bromo-2-fluorophenyl)methyl]-5-methyl-3-nitropyrrolidine-1-carboxylate?
The InChIKey is LLELUVOMEYVVBH-NLNFPOJYSA-N. The full InChI is InChI=1S/C20H20BrFN2O4/c1-13-10-18(24(26)27)17(11-15-8-5-9-16(21)19(15)22)23(13)20(25)28-12-14-6-3-2-4-7-14/h2-9,13,17-18H,10-12H2,1H3/t13-,17?,18?/m1/s1.
What are the key properties of benzyl (5R)-2-[(3-bromo-2-fluorophenyl)methyl]-5-methyl-3-nitropyrrolidine-1-carboxylate?
benzyl (5R)-2-[(3-bromo-2-fluorophenyl)methyl]-5-methyl-3-nitropyrrolidine-1-carboxylate has a molecular weight of 451.29 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5R)-2-[(3-bromo-2-fluorophenyl)methyl]-5-methyl-3-nitropyrrolidine-1-carboxylate is sourced from PubChem (CID 170605594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).