dimethyl 7-bromo-6-methyl-5-(4-methylbenzoyl)-2,3-dihydropyrrolizine-1,1-dicarboxylate

C20H20BrNO5 — CID 54424618

IUPACdimethyl 7-bromo-6-methyl-5-(4-methylbenzoyl)-2,3-dihydropyrrolizine-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCn2c(C(=O)c3ccc(C)cc3)c(C)c(Br)c21
InChIInChI=1S/C20H20BrNO5/c1-11-5-7-13(8-6-11)16(23)15-12(2)14(21)17-20(18(24)26-3,19(25)27-4)9-10-22(15)17/h5-8H,9-10H2,1-4H3
InChIKeyWDEYJBKLRZXFEA-UHFFFAOYSA-N
MW434.29 g/mol
LogP3.09
Rot. Bonds4

About dimethyl 7-bromo-6-methyl-5-(4-methylbenzoyl)-2,3-dihydropyrrolizine-1,1-dicarboxylate

dimethyl 7-bromo-6-methyl-5-(4-methylbenzoyl)-2,3-dihydropyrrolizine-1,1-dicarboxylate (PubChem CID 54424618) has the molecular formula C20H20BrNO5 and a molecular weight of 434.29 g/mol. Its IUPAC name is dimethyl 7-bromo-6-methyl-5-(4-methylbenzoyl)-2,3-dihydropyrrolizine-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 7-bromo-6-methyl-5-(4-methylbenzoyl)-2,3-dihydropyrrolizine-1,1-dicarboxylate
PubChem CID54424618
Molecular FormulaC20H20BrNO5
Molecular Weight434.29 g/mol
Exact Mass433.05
IUPAC Namedimethyl 7-bromo-6-methyl-5-(4-methylbenzoyl)-2,3-dihydropyrrolizine-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCn2c(C(=O)c3ccc(C)cc3)c(C)c(Br)c21
InChIInChI=1S/C20H20BrNO5/c1-11-5-7-13(8-6-11)16(23)15-12(2)14(21)17-20(18(24)26-3,19(25)27-4)9-10-22(15)17/h5-8H,9-10H2,1-4H3
InChIKeyWDEYJBKLRZXFEA-UHFFFAOYSA-N
XLogP3.09
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 1,4-dimethyl-3-(4-methylbenzoyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
CID 177499205
methyl 3-(4-methylbenzoyl)oxetane-3-carboxylate
CID 116922468
methane;(4-methoxyphenyl)-(4-methylphenyl)methanone
CID 161368875
methyl 4-amino-1-(4-methylphenyl)piperidine-4-carboxylate
CID 91798628
1-(4,4-dimethylpiperidin-1-yl)-2-(4-methylphenoxy)ethanone
CID 110738619
methyl 4-amino-1-(4-methylphenyl)piperidine-4-carboxylate;hydrochloride
CID 91798629
methyl 1-(4-methylphenyl)cyclopentane-1-carboxylate
CID 59175396
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
[4-[4-(4-methoxybenzoyl)benzoyl]phenyl]-(4-methylphenyl)methanone
CID 90306891
dimethyl 2-benzoylcyclopent-2-ene-1,1-dicarboxylate
CID 10493573
methyl 1-[2-(4-methylphenyl)acetyl]cyclopropane-1-carboxylate
CID 147637134

Frequently Asked Questions

What is the IUPAC name of dimethyl 7-bromo-6-methyl-5-(4-methylbenzoyl)-2,3-dihydropyrrolizine-1,1-dicarboxylate?
The IUPAC name of dimethyl 7-bromo-6-methyl-5-(4-methylbenzoyl)-2,3-dihydropyrrolizine-1,1-dicarboxylate (CID 54424618) is dimethyl 7-bromo-6-methyl-5-(4-methylbenzoyl)-2,3-dihydropyrrolizine-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 7-bromo-6-methyl-5-(4-methylbenzoyl)-2,3-dihydropyrrolizine-1,1-dicarboxylate?
The canonical SMILES for dimethyl 7-bromo-6-methyl-5-(4-methylbenzoyl)-2,3-dihydropyrrolizine-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CCn2c(C(=O)c3ccc(C)cc3)c(C)c(Br)c21.
What is the InChIKey of dimethyl 7-bromo-6-methyl-5-(4-methylbenzoyl)-2,3-dihydropyrrolizine-1,1-dicarboxylate?
The InChIKey is WDEYJBKLRZXFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO5/c1-11-5-7-13(8-6-11)16(23)15-12(2)14(21)17-20(18(24)26-3,19(25)27-4)9-10-22(15)17/h5-8H,9-10H2,1-4H3.
What are the key properties of dimethyl 7-bromo-6-methyl-5-(4-methylbenzoyl)-2,3-dihydropyrrolizine-1,1-dicarboxylate?
dimethyl 7-bromo-6-methyl-5-(4-methylbenzoyl)-2,3-dihydropyrrolizine-1,1-dicarboxylate has a molecular weight of 434.29 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 7-bromo-6-methyl-5-(4-methylbenzoyl)-2,3-dihydropyrrolizine-1,1-dicarboxylate is sourced from PubChem (CID 54424618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).