methyl 2-[1-[(2-bromophenyl)methyl]-4,4-dimethyl-5-methylidene-2-oxopyrrolidin-3-yl]acetate

C17H20BrNO3 — CID 101133327

IUPACmethyl 2-[1-[(2-bromophenyl)methyl]-4,4-dimethyl-5-methylidene-2-oxopyrrolidin-3-yl]acetate
SMILESC=C1N(Cc2ccccc2Br)C(=O)C(CC(=O)OC)C1(C)C
InChIInChI=1S/C17H20BrNO3/c1-11-17(2,3)13(9-15(20)22-4)16(21)19(11)10-12-7-5-6-8-14(12)18/h5-8,13H,1,9-10H2,2-4H3
InChIKeyUMYDFIZOAJKSJQ-UHFFFAOYSA-N
MW366.26 g/mol
LogP3.51
Rot. Bonds4

About methyl 2-[1-[(2-bromophenyl)methyl]-4,4-dimethyl-5-methylidene-2-oxopyrrolidin-3-yl]acetate

methyl 2-[1-[(2-bromophenyl)methyl]-4,4-dimethyl-5-methylidene-2-oxopyrrolidin-3-yl]acetate (PubChem CID 101133327) has the molecular formula C17H20BrNO3 and a molecular weight of 366.26 g/mol. Its IUPAC name is methyl 2-[1-[(2-bromophenyl)methyl]-4,4-dimethyl-5-methylidene-2-oxopyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(2-bromophenyl)methyl]-4,4-dimethyl-5-methylidene-2-oxopyrrolidin-3-yl]acetate
PubChem CID101133327
Molecular FormulaC17H20BrNO3
Molecular Weight366.26 g/mol
Exact Mass365.06
IUPAC Namemethyl 2-[1-[(2-bromophenyl)methyl]-4,4-dimethyl-5-methylidene-2-oxopyrrolidin-3-yl]acetate
SMILESC=C1N(Cc2ccccc2Br)C(=O)C(CC(=O)OC)C1(C)C
InChIInChI=1S/C17H20BrNO3/c1-11-17(2,3)13(9-15(20)22-4)16(21)19(11)10-12-7-5-6-8-14(12)18/h5-8,13H,1,9-10H2,2-4H3
InChIKeyUMYDFIZOAJKSJQ-UHFFFAOYSA-N
XLogP3.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2-bromophenyl)methyl]-4,4-dimethyl-5-methylidene-2-oxopyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[1-[(2-bromophenyl)methyl]-4,4-dimethyl-5-methylidene-2-oxopyrrolidin-3-yl]acetate (CID 101133327) is methyl 2-[1-[(2-bromophenyl)methyl]-4,4-dimethyl-5-methylidene-2-oxopyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-[(2-bromophenyl)methyl]-4,4-dimethyl-5-methylidene-2-oxopyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[1-[(2-bromophenyl)methyl]-4,4-dimethyl-5-methylidene-2-oxopyrrolidin-3-yl]acetate is C=C1N(Cc2ccccc2Br)C(=O)C(CC(=O)OC)C1(C)C.
What is the InChIKey of methyl 2-[1-[(2-bromophenyl)methyl]-4,4-dimethyl-5-methylidene-2-oxopyrrolidin-3-yl]acetate?
The InChIKey is UMYDFIZOAJKSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO3/c1-11-17(2,3)13(9-15(20)22-4)16(21)19(11)10-12-7-5-6-8-14(12)18/h5-8,13H,1,9-10H2,2-4H3.
What are the key properties of methyl 2-[1-[(2-bromophenyl)methyl]-4,4-dimethyl-5-methylidene-2-oxopyrrolidin-3-yl]acetate?
methyl 2-[1-[(2-bromophenyl)methyl]-4,4-dimethyl-5-methylidene-2-oxopyrrolidin-3-yl]acetate has a molecular weight of 366.26 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(2-bromophenyl)methyl]-4,4-dimethyl-5-methylidene-2-oxopyrrolidin-3-yl]acetate is sourced from PubChem (CID 101133327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).