(2-bromophenyl)methyl [(3S)-2,5-dioxopyrrolidin-3-yl] carbonate

C12H10BrNO5 — CID 124680670

IUPAC(2-bromophenyl)methyl [(3S)-2,5-dioxopyrrolidin-3-yl] carbonate
SMILESO=C1C[C@H](OC(=O)OCc2ccccc2Br)C(=O)N1
InChIInChI=1S/C12H10BrNO5/c13-8-4-2-1-3-7(8)6-18-12(17)19-9-5-10(15)14-11(9)16/h1-4,9H,5-6H2,(H,14,15,16)/t9-/m0/s1
InChIKeyITJZGFNTDCMKMW-VIFPVBQESA-N
MW328.12 g/mol
LogP1.52
Rot. Bonds3

About (2-bromophenyl)methyl [(3S)-2,5-dioxopyrrolidin-3-yl] carbonate

(2-bromophenyl)methyl [(3S)-2,5-dioxopyrrolidin-3-yl] carbonate (PubChem CID 124680670) has the molecular formula C12H10BrNO5 and a molecular weight of 328.12 g/mol. Its IUPAC name is (2-bromophenyl)methyl [(3S)-2,5-dioxopyrrolidin-3-yl] carbonate.

Molecular Properties

Compound Name(2-bromophenyl)methyl [(3S)-2,5-dioxopyrrolidin-3-yl] carbonate
PubChem CID124680670
Molecular FormulaC12H10BrNO5
Molecular Weight328.12 g/mol
Exact Mass326.97
IUPAC Name(2-bromophenyl)methyl [(3S)-2,5-dioxopyrrolidin-3-yl] carbonate
SMILESO=C1C[C@H](OC(=O)OCc2ccccc2Br)C(=O)N1
InChIInChI=1S/C12H10BrNO5/c13-8-4-2-1-3-7(8)6-18-12(17)19-9-5-10(15)14-11(9)16/h1-4,9H,5-6H2,(H,14,15,16)/t9-/m0/s1
InChIKeyITJZGFNTDCMKMW-VIFPVBQESA-N
XLogP1.52
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.12
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-3-yl)oxycarbonyloxymethyl benzoate
CID 67199404
[(3R)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 155713089
(2,6-dibromophenyl) 10-[1-(2,5-dioxopyrrolidin-3-yl)oxy-1-oxobutan-2-yl]acridin-10-ium-9-carboxylate
CID 87659372
(2-bromophenyl)methyl 4-aminocyclohexane-1-carboxylate
CID 82824678
(2,5-dioxopyrrolidin-3-yl) acetate;hydroiodide
CID 158302570
(2-bromophenyl)methyl (2S)-2-aminopropanoate
CID 82823528
(2,5-dioxopyrrolidin-3-yl) 2,4-diamino-4-oxobutanoate
CID 170984053
(2-bromophenyl)methyl 1-(aminomethyl)cyclohexane-1-carboxylate
CID 82823967
1-O-benzyl 2-O-[(3S)-2,5-dioxopyrrolidin-3-yl] (2R)-pyrrolidine-1,2-dicarboxylate
CID 98117056
(2-bromophenyl)methyl 4-propylpiperidine-4-carboxylate
CID 82824789
(2-bromophenyl)methyl 2-amino-1-methylcyclopentane-1-carboxylate
CID 82824672
(2-bromophenyl)methyl 3-(2-aminophenyl)propanoate
CID 107273925

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methyl [(3S)-2,5-dioxopyrrolidin-3-yl] carbonate?
The IUPAC name of (2-bromophenyl)methyl [(3S)-2,5-dioxopyrrolidin-3-yl] carbonate (CID 124680670) is (2-bromophenyl)methyl [(3S)-2,5-dioxopyrrolidin-3-yl] carbonate.
What is the SMILES notation for (2-bromophenyl)methyl [(3S)-2,5-dioxopyrrolidin-3-yl] carbonate?
The canonical SMILES for (2-bromophenyl)methyl [(3S)-2,5-dioxopyrrolidin-3-yl] carbonate is O=C1C[C@H](OC(=O)OCc2ccccc2Br)C(=O)N1.
What is the InChIKey of (2-bromophenyl)methyl [(3S)-2,5-dioxopyrrolidin-3-yl] carbonate?
The InChIKey is ITJZGFNTDCMKMW-VIFPVBQESA-N. The full InChI is InChI=1S/C12H10BrNO5/c13-8-4-2-1-3-7(8)6-18-12(17)19-9-5-10(15)14-11(9)16/h1-4,9H,5-6H2,(H,14,15,16)/t9-/m0/s1.
What are the key properties of (2-bromophenyl)methyl [(3S)-2,5-dioxopyrrolidin-3-yl] carbonate?
(2-bromophenyl)methyl [(3S)-2,5-dioxopyrrolidin-3-yl] carbonate has a molecular weight of 328.12 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)methyl [(3S)-2,5-dioxopyrrolidin-3-yl] carbonate is sourced from PubChem (CID 124680670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).