[2-(4-bromophenyl)-2-oxoethyl] formate;tert-butyl pyrrolidine-1-carboxylate

C18H24BrNO5 — CID 144878003

IUPAC[2-(4-bromophenyl)-2-oxoethyl] formate;tert-butyl pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1.O=COCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C9H7BrO3.C9H17NO2/c10-8-3-1-7(2-4-8)9(12)5-13-6-11;1-9(2,3)12-8(11)10-6-4-5-7-10/h1-4,6H,5H2;4-7H2,1-3H3
InChIKeyYGWGCWANYBUXBB-UHFFFAOYSA-N
MW414.30 g/mol
LogP3.82
Rot. Bonds4

About [2-(4-bromophenyl)-2-oxoethyl] formate;tert-butyl pyrrolidine-1-carboxylate

[2-(4-bromophenyl)-2-oxoethyl] formate;tert-butyl pyrrolidine-1-carboxylate (PubChem CID 144878003) has the molecular formula C18H24BrNO5 and a molecular weight of 414.30 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] formate;tert-butyl pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] formate;tert-butyl pyrrolidine-1-carboxylate
PubChem CID144878003
Molecular FormulaC18H24BrNO5
Molecular Weight414.30 g/mol
Exact Mass413.08
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] formate;tert-butyl pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1.O=COCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C9H7BrO3.C9H17NO2/c10-8-3-1-7(2-4-8)9(12)5-13-6-11;1-9(2,3)12-8(11)10-6-4-5-7-10/h1-4,6H,5H2;4-7H2,1-3H3
InChIKeyYGWGCWANYBUXBB-UHFFFAOYSA-N
XLogP3.82
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
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CID 124566348
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
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CID 83971764
tert-butyl pyrrolidine-1-carboxylate;difluoromethane;formic acid
CID 177206758
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158968618
tert-butyl 4-[[1-(4-bromophenyl)cyclobutyl]methyl]piperazine-1-carboxylate
CID 156501542
tert-butyl pyrrolidine-1-carboxylate;5-methylbenzene-1,3-dicarboxylic acid
CID 174657732
azane;tert-butyl piperidine-1-carboxylate
CID 134583959
tert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355338
tert-butyl 4-[2-(4-bromophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate
CID 68853407

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] formate;tert-butyl pyrrolidine-1-carboxylate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] formate;tert-butyl pyrrolidine-1-carboxylate (CID 144878003) is [2-(4-bromophenyl)-2-oxoethyl] formate;tert-butyl pyrrolidine-1-carboxylate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] formate;tert-butyl pyrrolidine-1-carboxylate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] formate;tert-butyl pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1.O=COCC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] formate;tert-butyl pyrrolidine-1-carboxylate?
The InChIKey is YGWGCWANYBUXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO3.C9H17NO2/c10-8-3-1-7(2-4-8)9(12)5-13-6-11;1-9(2,3)12-8(11)10-6-4-5-7-10/h1-4,6H,5H2;4-7H2,1-3H3.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] formate;tert-butyl pyrrolidine-1-carboxylate?
[2-(4-bromophenyl)-2-oxoethyl] formate;tert-butyl pyrrolidine-1-carboxylate has a molecular weight of 414.30 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] formate;tert-butyl pyrrolidine-1-carboxylate is sourced from PubChem (CID 144878003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).