(4-bromo-2-fluorophenyl)methyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate

C15H16BrFN2O2 — CID 61315867

IUPAC(4-bromo-2-fluorophenyl)methyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
SMILESCC(C)n1cc(N)cc1C(=O)OCc1ccc(Br)cc1F
InChIInChI=1S/C15H16BrFN2O2/c1-9(2)19-7-12(18)6-14(19)15(20)21-8-10-3-4-11(16)5-13(10)17/h3-7,9H,8,18H2,1-2H3
InChIKeyFUAQSOIPZUGPJZ-UHFFFAOYSA-N
MW355.21 g/mol
LogP3.91
Rot. Bonds4

About (4-bromo-2-fluorophenyl)methyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate

(4-bromo-2-fluorophenyl)methyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate (PubChem CID 61315867) has the molecular formula C15H16BrFN2O2 and a molecular weight of 355.21 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl)methyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl)methyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
PubChem CID61315867
Molecular FormulaC15H16BrFN2O2
Molecular Weight355.21 g/mol
Exact Mass354.04
IUPAC Name(4-bromo-2-fluorophenyl)methyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
SMILESCC(C)n1cc(N)cc1C(=O)OCc1ccc(Br)cc1F
InChIInChI=1S/C15H16BrFN2O2/c1-9(2)19-7-12(18)6-14(19)15(20)21-8-10-3-4-11(16)5-13(10)17/h3-7,9H,8,18H2,1-2H3
InChIKeyFUAQSOIPZUGPJZ-UHFFFAOYSA-N
XLogP3.91
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 45089372
(4-chloro-2-fluorophenyl)methyl 4-amino-1-methylpyrrole-2-carboxylate
CID 114857719
4-amino-N-[(2,4-difluorophenyl)methyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 62223612
(5-bromo-2-fluorophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 61316831
(4-bromo-2-fluorophenyl)methyl 4-amino-3-methylbenzoate
CID 61320680
(4-bromo-2-fluorophenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706123
(4-bromo-2-fluorophenyl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
CID 66119517
(4-chloro-2-fluorophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate
CID 114857740
2-(2-hydroxyethoxy)ethyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 61316444
2-(2,2,2-trifluoroethoxy)ethyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 61490592
4-amino-N-(5-bromo-2-methylphenyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 43805816
2-cyclobutylethyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 114157735

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl)methyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate?
The IUPAC name of (4-bromo-2-fluorophenyl)methyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate (CID 61315867) is (4-bromo-2-fluorophenyl)methyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate.
What is the SMILES notation for (4-bromo-2-fluorophenyl)methyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate?
The canonical SMILES for (4-bromo-2-fluorophenyl)methyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate is CC(C)n1cc(N)cc1C(=O)OCc1ccc(Br)cc1F.
What is the InChIKey of (4-bromo-2-fluorophenyl)methyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate?
The InChIKey is FUAQSOIPZUGPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2O2/c1-9(2)19-7-12(18)6-14(19)15(20)21-8-10-3-4-11(16)5-13(10)17/h3-7,9H,8,18H2,1-2H3.
What are the key properties of (4-bromo-2-fluorophenyl)methyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate?
(4-bromo-2-fluorophenyl)methyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate has a molecular weight of 355.21 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl)methyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate is sourced from PubChem (CID 61315867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).