tert-butyl 3-[2-(3-acetyloxypyrrolidin-1-yl)-5-bromophenyl]-2-methylprop-2-enoate

C20H26BrNO4 — CID 91428070

IUPACtert-butyl 3-[2-(3-acetyloxypyrrolidin-1-yl)-5-bromophenyl]-2-methylprop-2-enoate
SMILESCC(=O)OC1CCN(c2ccc(Br)cc2C=C(C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H26BrNO4/c1-13(19(24)26-20(3,4)5)10-15-11-16(21)6-7-18(15)22-9-8-17(12-22)25-14(2)23/h6-7,10-11,17H,8-9,12H2,1-5H3
InChIKeyLPMYWBSWASQJRM-UHFFFAOYSA-N
MW424.34 g/mol
LogP4.34
Rot. Bonds4

About tert-butyl 3-[2-(3-acetyloxypyrrolidin-1-yl)-5-bromophenyl]-2-methylprop-2-enoate

tert-butyl 3-[2-(3-acetyloxypyrrolidin-1-yl)-5-bromophenyl]-2-methylprop-2-enoate (PubChem CID 91428070) has the molecular formula C20H26BrNO4 and a molecular weight of 424.34 g/mol. Its IUPAC name is tert-butyl 3-[2-(3-acetyloxypyrrolidin-1-yl)-5-bromophenyl]-2-methylprop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-[2-(3-acetyloxypyrrolidin-1-yl)-5-bromophenyl]-2-methylprop-2-enoate
PubChem CID91428070
Molecular FormulaC20H26BrNO4
Molecular Weight424.34 g/mol
Exact Mass423.10
IUPAC Nametert-butyl 3-[2-(3-acetyloxypyrrolidin-1-yl)-5-bromophenyl]-2-methylprop-2-enoate
SMILESCC(=O)OC1CCN(c2ccc(Br)cc2C=C(C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H26BrNO4/c1-13(19(24)26-20(3,4)5)10-15-11-16(21)6-7-18(15)22-9-8-17(12-22)25-14(2)23/h6-7,10-11,17H,8-9,12H2,1-5H3
InChIKeyLPMYWBSWASQJRM-UHFFFAOYSA-N
XLogP4.34
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(3-acetyloxypyrrolidin-1-yl)-5-bromophenyl]-2-methylprop-2-enoate?
The IUPAC name of tert-butyl 3-[2-(3-acetyloxypyrrolidin-1-yl)-5-bromophenyl]-2-methylprop-2-enoate (CID 91428070) is tert-butyl 3-[2-(3-acetyloxypyrrolidin-1-yl)-5-bromophenyl]-2-methylprop-2-enoate.
What is the SMILES notation for tert-butyl 3-[2-(3-acetyloxypyrrolidin-1-yl)-5-bromophenyl]-2-methylprop-2-enoate?
The canonical SMILES for tert-butyl 3-[2-(3-acetyloxypyrrolidin-1-yl)-5-bromophenyl]-2-methylprop-2-enoate is CC(=O)OC1CCN(c2ccc(Br)cc2C=C(C)C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[2-(3-acetyloxypyrrolidin-1-yl)-5-bromophenyl]-2-methylprop-2-enoate?
The InChIKey is LPMYWBSWASQJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrNO4/c1-13(19(24)26-20(3,4)5)10-15-11-16(21)6-7-18(15)22-9-8-17(12-22)25-14(2)23/h6-7,10-11,17H,8-9,12H2,1-5H3.
What are the key properties of tert-butyl 3-[2-(3-acetyloxypyrrolidin-1-yl)-5-bromophenyl]-2-methylprop-2-enoate?
tert-butyl 3-[2-(3-acetyloxypyrrolidin-1-yl)-5-bromophenyl]-2-methylprop-2-enoate has a molecular weight of 424.34 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(3-acetyloxypyrrolidin-1-yl)-5-bromophenyl]-2-methylprop-2-enoate is sourced from PubChem (CID 91428070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).