methyl 7-bromo-2,4-dimethyl-2-pyrrolidin-3-yl-1,3-benzodioxole-5-carboxylate

C15H18BrNO4 — CID 126481995

IUPACmethyl 7-bromo-2,4-dimethyl-2-pyrrolidin-3-yl-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1C)OC(C)(C1CCNC1)O2
InChIInChI=1S/C15H18BrNO4/c1-8-10(14(18)19-3)6-11(16)13-12(8)20-15(2,21-13)9-4-5-17-7-9/h6,9,17H,4-5,7H2,1-3H3
InChIKeyDEGZVQAZADFROS-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.64
Rot. Bonds2

About methyl 7-bromo-2,4-dimethyl-2-pyrrolidin-3-yl-1,3-benzodioxole-5-carboxylate

methyl 7-bromo-2,4-dimethyl-2-pyrrolidin-3-yl-1,3-benzodioxole-5-carboxylate (PubChem CID 126481995) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is methyl 7-bromo-2,4-dimethyl-2-pyrrolidin-3-yl-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-2,4-dimethyl-2-pyrrolidin-3-yl-1,3-benzodioxole-5-carboxylate
PubChem CID126481995
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Namemethyl 7-bromo-2,4-dimethyl-2-pyrrolidin-3-yl-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1C)OC(C)(C1CCNC1)O2
InChIInChI=1S/C15H18BrNO4/c1-8-10(14(18)19-3)6-11(16)13-12(8)20-15(2,21-13)9-4-5-17-7-9/h6,9,17H,4-5,7H2,1-3H3
InChIKeyDEGZVQAZADFROS-UHFFFAOYSA-N
XLogP2.64
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 7-bromo-2,4-dimethyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]-1,3-benzodioxole-5-carboxylate
CID 126481690
7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(1-methylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxamide
CID 126481715
Methyl 7-bromo-2,4-dimethyl-2-[(4-methyl-1-piperazinyl)methyl]-1,3-benzodioxole-5-carboxylate
CID 126481718
Methyl 7-bromo-2-[[4-(dimethylamino)-1-piperidinyl]methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
CID 126481738
Methyl 7-bromo-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
CID 126481765
Methyl 7-bromo-2,4-dimethyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxylate
CID 126481832
7-bromo-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylic acid
CID 126481840
7-Bromo-2,4-dimethyl-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid
CID 126481844
Methyl 7-bromo-2,4-dimethyl-2-(oxan-4-yl)-1,3-benzodioxole-5-carboxylate
CID 126481845
7-Bromo-2,4-dimethyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxylic acid
CID 126481856
(2R)-7-bromo-2,4-dimethyl-2-(morpholin-4-ylmethyl)-1,3-benzodioxole-5-carboxylic acid
CID 126481895
7-Bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid
CID 126481922

Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-2,4-dimethyl-2-pyrrolidin-3-yl-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 7-bromo-2,4-dimethyl-2-pyrrolidin-3-yl-1,3-benzodioxole-5-carboxylate (CID 126481995) is methyl 7-bromo-2,4-dimethyl-2-pyrrolidin-3-yl-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 7-bromo-2,4-dimethyl-2-pyrrolidin-3-yl-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 7-bromo-2,4-dimethyl-2-pyrrolidin-3-yl-1,3-benzodioxole-5-carboxylate is COC(=O)c1cc(Br)c2c(c1C)OC(C)(C1CCNC1)O2.
What is the InChIKey of methyl 7-bromo-2,4-dimethyl-2-pyrrolidin-3-yl-1,3-benzodioxole-5-carboxylate?
The InChIKey is DEGZVQAZADFROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO4/c1-8-10(14(18)19-3)6-11(16)13-12(8)20-15(2,21-13)9-4-5-17-7-9/h6,9,17H,4-5,7H2,1-3H3.
What are the key properties of methyl 7-bromo-2,4-dimethyl-2-pyrrolidin-3-yl-1,3-benzodioxole-5-carboxylate?
methyl 7-bromo-2,4-dimethyl-2-pyrrolidin-3-yl-1,3-benzodioxole-5-carboxylate has a molecular weight of 356.22 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-2,4-dimethyl-2-pyrrolidin-3-yl-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 126481995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).