(4-acetyl-2-bromophenyl) 1-methylpyrrolidine-3-carboxylate

C14H16BrNO3 — CID 175506273

IUPAC(4-acetyl-2-bromophenyl) 1-methylpyrrolidine-3-carboxylate
SMILESCC(=O)c1ccc(OC(=O)C2CCN(C)C2)c(Br)c1
InChIInChI=1S/C14H16BrNO3/c1-9(17)10-3-4-13(12(15)7-10)19-14(18)11-5-6-16(2)8-11/h3-4,7,11H,5-6,8H2,1-2H3
InChIKeyIRHGHCWJWGGUHZ-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.51
Rot. Bonds3

About (4-acetyl-2-bromophenyl) 1-methylpyrrolidine-3-carboxylate

(4-acetyl-2-bromophenyl) 1-methylpyrrolidine-3-carboxylate (PubChem CID 175506273) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is (4-acetyl-2-bromophenyl) 1-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(4-acetyl-2-bromophenyl) 1-methylpyrrolidine-3-carboxylate
PubChem CID175506273
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name(4-acetyl-2-bromophenyl) 1-methylpyrrolidine-3-carboxylate
SMILESCC(=O)c1ccc(OC(=O)C2CCN(C)C2)c(Br)c1
InChIInChI=1S/C14H16BrNO3/c1-9(17)10-3-4-13(12(15)7-10)19-14(18)11-5-6-16(2)8-11/h3-4,7,11H,5-6,8H2,1-2H3
InChIKeyIRHGHCWJWGGUHZ-UHFFFAOYSA-N
XLogP2.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-(cyclopropanecarbonyloxy)benzoic acid
CID 54854518
1-[3-bromo-4-(2-cyclopropylethoxy)phenyl]ethanone
CID 106202171
1-[3-bromo-4-(cyclopentylmethoxy)phenyl]ethanone
CID 66322201
(4-bromophenyl)-(1-methylpyrrolidin-3-yl)methanone
CID 68951075
(2,4-dibromophenyl) cyclopropanecarboxylate
CID 836257
(2-bromo-4-chlorophenyl) 1-methylsulfonylpiperidine-3-carboxylate
CID 55556065
1-[3-bromo-4-(3,5-dimethylcyclohexyl)oxyphenyl]ethanone
CID 64729994
(3-bromo-4-methoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 61226218
1-(3-bromo-4-methoxybenzoyl)piperidine-3-carboxylic acid
CID 43241951
(3-bromo-4-methoxyphenyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 60660628
1-[3-bromo-4-(2-chlorophenoxy)phenyl]ethanone
CID 62908154
1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]ethanone
CID 51218725

Frequently Asked Questions

What is the IUPAC name of (4-acetyl-2-bromophenyl) 1-methylpyrrolidine-3-carboxylate?
The IUPAC name of (4-acetyl-2-bromophenyl) 1-methylpyrrolidine-3-carboxylate (CID 175506273) is (4-acetyl-2-bromophenyl) 1-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for (4-acetyl-2-bromophenyl) 1-methylpyrrolidine-3-carboxylate?
The canonical SMILES for (4-acetyl-2-bromophenyl) 1-methylpyrrolidine-3-carboxylate is CC(=O)c1ccc(OC(=O)C2CCN(C)C2)c(Br)c1.
What is the InChIKey of (4-acetyl-2-bromophenyl) 1-methylpyrrolidine-3-carboxylate?
The InChIKey is IRHGHCWJWGGUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-9(17)10-3-4-13(12(15)7-10)19-14(18)11-5-6-16(2)8-11/h3-4,7,11H,5-6,8H2,1-2H3.
What are the key properties of (4-acetyl-2-bromophenyl) 1-methylpyrrolidine-3-carboxylate?
(4-acetyl-2-bromophenyl) 1-methylpyrrolidine-3-carboxylate has a molecular weight of 326.19 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyl-2-bromophenyl) 1-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 175506273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).