[2-(4-bromophenyl)-2-oxoethyl] (2S)-4-methyl-2,5-dihydro-1H-pyrrole-2-carboxylate

C14H14BrNO3 — CID 129144378

IUPAC[2-(4-bromophenyl)-2-oxoethyl] (2S)-4-methyl-2,5-dihydro-1H-pyrrole-2-carboxylate
SMILESCC1=C[C@@H](C(=O)OCC(=O)c2ccc(Br)cc2)NC1
InChIInChI=1S/C14H14BrNO3/c1-9-6-12(16-7-9)14(18)19-8-13(17)10-2-4-11(15)5-3-10/h2-6,12,16H,7-8H2,1H3/t12-/m0/s1
InChIKeyMFCWUEHVRNAWCA-LBPRGKRZSA-N
MW324.17 g/mol
LogP2.09
Rot. Bonds4

About [2-(4-bromophenyl)-2-oxoethyl] (2S)-4-methyl-2,5-dihydro-1H-pyrrole-2-carboxylate

[2-(4-bromophenyl)-2-oxoethyl] (2S)-4-methyl-2,5-dihydro-1H-pyrrole-2-carboxylate (PubChem CID 129144378) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] (2S)-4-methyl-2,5-dihydro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] (2S)-4-methyl-2,5-dihydro-1H-pyrrole-2-carboxylate
PubChem CID129144378
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] (2S)-4-methyl-2,5-dihydro-1H-pyrrole-2-carboxylate
SMILESCC1=C[C@@H](C(=O)OCC(=O)c2ccc(Br)cc2)NC1
InChIInChI=1S/C14H14BrNO3/c1-9-6-12(16-7-9)14(18)19-8-13(17)10-2-4-11(15)5-3-10/h2-6,12,16H,7-8H2,1H3/t12-/m0/s1
InChIKeyMFCWUEHVRNAWCA-LBPRGKRZSA-N
XLogP2.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (2S)-4-methyl-2,5-dihydro-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (2S)-4-methyl-2,5-dihydro-1H-pyrrole-2-carboxylate (CID 129144378) is [2-(4-bromophenyl)-2-oxoethyl] (2S)-4-methyl-2,5-dihydro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] (2S)-4-methyl-2,5-dihydro-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] (2S)-4-methyl-2,5-dihydro-1H-pyrrole-2-carboxylate is CC1=C[C@@H](C(=O)OCC(=O)c2ccc(Br)cc2)NC1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] (2S)-4-methyl-2,5-dihydro-1H-pyrrole-2-carboxylate?
The InChIKey is MFCWUEHVRNAWCA-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H14BrNO3/c1-9-6-12(16-7-9)14(18)19-8-13(17)10-2-4-11(15)5-3-10/h2-6,12,16H,7-8H2,1H3/t12-/m0/s1.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] (2S)-4-methyl-2,5-dihydro-1H-pyrrole-2-carboxylate?
[2-(4-bromophenyl)-2-oxoethyl] (2S)-4-methyl-2,5-dihydro-1H-pyrrole-2-carboxylate has a molecular weight of 324.17 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] (2S)-4-methyl-2,5-dihydro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 129144378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).