(3-bromo-5-fluorophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate

C15H14BrFN2O2 — CID 79700754

IUPAC(3-bromo-5-fluorophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
SMILESNc1cc(C(=O)OCc2cc(F)cc(Br)c2)n(C2CC2)c1
InChIInChI=1S/C15H14BrFN2O2/c16-10-3-9(4-11(17)5-10)8-21-15(20)14-6-12(18)7-19(14)13-1-2-13/h3-7,13H,1-2,8,18H2
InChIKeyCZAQKNDSYVPQPK-UHFFFAOYSA-N
MW353.19 g/mol
LogP3.66
Rot. Bonds4

About (3-bromo-5-fluorophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate

(3-bromo-5-fluorophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate (PubChem CID 79700754) has the molecular formula C15H14BrFN2O2 and a molecular weight of 353.19 g/mol. Its IUPAC name is (3-bromo-5-fluorophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate.

Molecular Properties

Compound Name(3-bromo-5-fluorophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
PubChem CID79700754
Molecular FormulaC15H14BrFN2O2
Molecular Weight353.19 g/mol
Exact Mass352.02
IUPAC Name(3-bromo-5-fluorophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
SMILESNc1cc(C(=O)OCc2cc(F)cc(Br)c2)n(C2CC2)c1
InChIInChI=1S/C15H14BrFN2O2/c16-10-3-9(4-11(17)5-10)8-21-15(20)14-6-12(18)7-19(14)13-1-2-13/h3-7,13H,1-2,8,18H2
InChIKeyCZAQKNDSYVPQPK-UHFFFAOYSA-N
XLogP3.66
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.19
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-fluorophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate?
The IUPAC name of (3-bromo-5-fluorophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate (CID 79700754) is (3-bromo-5-fluorophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate.
What is the SMILES notation for (3-bromo-5-fluorophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate?
The canonical SMILES for (3-bromo-5-fluorophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate is Nc1cc(C(=O)OCc2cc(F)cc(Br)c2)n(C2CC2)c1.
What is the InChIKey of (3-bromo-5-fluorophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate?
The InChIKey is CZAQKNDSYVPQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O2/c16-10-3-9(4-11(17)5-10)8-21-15(20)14-6-12(18)7-19(14)13-1-2-13/h3-7,13H,1-2,8,18H2.
What are the key properties of (3-bromo-5-fluorophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate?
(3-bromo-5-fluorophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate has a molecular weight of 353.19 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-fluorophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate is sourced from PubChem (CID 79700754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).