(2R)-7-bromo-2,4-dimethyl-2-(morpholin-4-ylmethyl)-1,3-benzodioxole-5-carboxylic acid

C15H18BrNO5 — CID 126481895

IUPAC(2R)-7-bromo-2,4-dimethyl-2-(morpholin-4-ylmethyl)-1,3-benzodioxole-5-carboxylic acid
SMILESCc1c(C(=O)O)cc(Br)c2c1O[C@@](C)(CN1CCOCC1)O2
InChIInChI=1S/C15H18BrNO5/c1-9-10(14(18)19)7-11(16)13-12(9)21-15(2,22-13)8-17-3-5-20-6-4-17/h7H,3-6,8H2,1-2H3,(H,18,19)/t15-/m1/s1
InChIKeyQRJMVVNIFQNUAI-OAHLLOKOSA-N
MW372.22 g/mol
LogP2.28
Rot. Bonds3

About (2R)-7-bromo-2,4-dimethyl-2-(morpholin-4-ylmethyl)-1,3-benzodioxole-5-carboxylic acid

(2R)-7-bromo-2,4-dimethyl-2-(morpholin-4-ylmethyl)-1,3-benzodioxole-5-carboxylic acid (PubChem CID 126481895) has the molecular formula C15H18BrNO5 and a molecular weight of 372.22 g/mol. Its IUPAC name is (2R)-7-bromo-2,4-dimethyl-2-(morpholin-4-ylmethyl)-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name(2R)-7-bromo-2,4-dimethyl-2-(morpholin-4-ylmethyl)-1,3-benzodioxole-5-carboxylic acid
PubChem CID126481895
Molecular FormulaC15H18BrNO5
Molecular Weight372.22 g/mol
Exact Mass371.04
IUPAC Name(2R)-7-bromo-2,4-dimethyl-2-(morpholin-4-ylmethyl)-1,3-benzodioxole-5-carboxylic acid
SMILESCc1c(C(=O)O)cc(Br)c2c1O[C@@](C)(CN1CCOCC1)O2
InChIInChI=1S/C15H18BrNO5/c1-9-10(14(18)19)7-11(16)13-12(9)21-15(2,22-13)8-17-3-5-20-6-4-17/h7H,3-6,8H2,1-2H3,(H,18,19)/t15-/m1/s1
InChIKeyQRJMVVNIFQNUAI-OAHLLOKOSA-N
XLogP2.28
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-7-bromo-2,4-dimethyl-2-(morpholin-4-ylmethyl)-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of (2R)-7-bromo-2,4-dimethyl-2-(morpholin-4-ylmethyl)-1,3-benzodioxole-5-carboxylic acid (CID 126481895) is (2R)-7-bromo-2,4-dimethyl-2-(morpholin-4-ylmethyl)-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for (2R)-7-bromo-2,4-dimethyl-2-(morpholin-4-ylmethyl)-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for (2R)-7-bromo-2,4-dimethyl-2-(morpholin-4-ylmethyl)-1,3-benzodioxole-5-carboxylic acid is Cc1c(C(=O)O)cc(Br)c2c1O[C@@](C)(CN1CCOCC1)O2.
What is the InChIKey of (2R)-7-bromo-2,4-dimethyl-2-(morpholin-4-ylmethyl)-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is QRJMVVNIFQNUAI-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H18BrNO5/c1-9-10(14(18)19)7-11(16)13-12(9)21-15(2,22-13)8-17-3-5-20-6-4-17/h7H,3-6,8H2,1-2H3,(H,18,19)/t15-/m1/s1.
What are the key properties of (2R)-7-bromo-2,4-dimethyl-2-(morpholin-4-ylmethyl)-1,3-benzodioxole-5-carboxylic acid?
(2R)-7-bromo-2,4-dimethyl-2-(morpholin-4-ylmethyl)-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 372.22 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-bromo-2,4-dimethyl-2-(morpholin-4-ylmethyl)-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 126481895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).