[4-(4-bromophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate

C15H16BrNO4 — CID 88734276

IUPAC[4-(4-bromophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESO=C(CCC(=O)c1ccc(Br)cc1)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C15H16BrNO4/c16-11-5-3-10(4-6-11)13(18)7-8-14(19)21-15(20)12-2-1-9-17-12/h3-6,12,17H,1-2,7-9H2/t12-/m0/s1
InChIKeyYLHJQKSHNOQUFO-LBPRGKRZSA-N
MW354.20 g/mol
LogP2.23
Rot. Bonds5

About [4-(4-bromophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate

[4-(4-bromophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 88734276) has the molecular formula C15H16BrNO4 and a molecular weight of 354.20 g/mol. Its IUPAC name is [4-(4-bromophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[4-(4-bromophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate
PubChem CID88734276
Molecular FormulaC15H16BrNO4
Molecular Weight354.20 g/mol
Exact Mass353.03
IUPAC Name[4-(4-bromophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESO=C(CCC(=O)c1ccc(Br)cc1)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C15H16BrNO4/c16-11-5-3-10(4-6-11)13(18)7-8-14(19)21-15(20)12-2-1-9-17-12/h3-6,12,17H,1-2,7-9H2/t12-/m0/s1
InChIKeyYLHJQKSHNOQUFO-LBPRGKRZSA-N
XLogP2.23
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [4-(4-bromophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-bromophenyl)-[(2S)-pyrrolidin-2-yl]methanone
CID 42076627
[3-acetylsulfanyl-4-(4-bromophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate
CID 88782883
[(2S)-pyrrolidine-2-carbonyl] (2S)-pyrrolidine-2-carboxylate
CID 57156307
N-[2-[(4-bromobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide
CID 119299525
decanoyl (2S)-pyrrolidine-2-carboxylate
CID 89052284
tetradecanoyl (2R)-pyrrolidine-2-carboxylate
CID 90102805
[2-[4-[4-(2-hydroxyacetyl)phenyl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate
CID 145183294
[4-(hydroxymethyl)phenyl]-[(2R)-pyrrolidin-2-yl]methanone
CID 57323043
diethyl 2-[[3-oxo-3-[(2S)-pyrrolidine-2-carbonyl]oxypropyl]sulfanyl-phenylmethyl]propanedioate
CID 88777989
(5-bromo-1,3-benzoxazol-2-yl)-pyrrolidin-2-ylmethanone
CID 68741640
benzyl-[2-oxo-2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl]phosphinic acid
CID 88790917
propanethioyl (2S)-pyrrolidine-2-carboxylate
CID 88795719

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [4-(4-bromophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate (CID 88734276) is [4-(4-bromophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [4-(4-bromophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [4-(4-bromophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate is O=C(CCC(=O)c1ccc(Br)cc1)OC(=O)[C@@H]1CCCN1.
What is the InChIKey of [4-(4-bromophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is YLHJQKSHNOQUFO-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16BrNO4/c16-11-5-3-10(4-6-11)13(18)7-8-14(19)21-15(20)12-2-1-9-17-12/h3-6,12,17H,1-2,7-9H2/t12-/m0/s1.
What are the key properties of [4-(4-bromophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate?
[4-(4-bromophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 354.20 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 88734276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).