7-bromo-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylic acid

C20H26BrNO7 — CID 126481840

IUPAC7-bromo-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylic acid
SMILESCc1c(C(=O)O)cc(Br)c2c1OC(C)([C@@H]1CC[C@@H](NC(=O)OC(C)(C)C)CO1)O2
InChIInChI=1S/C20H26BrNO7/c1-10-12(17(23)24)8-13(21)16-15(10)27-20(5,28-16)14-7-6-11(9-26-14)22-18(25)29-19(2,3)4/h8,11,14H,6-7,9H2,1-5H3,(H,22,25)(H,23,24)/t11-,14+,20?/m1/s1
InChIKeyFZSUHSRQDQADDK-VWFBGCNLSA-N
MW472.33 g/mol
LogP4.02
Rot. Bonds3

About 7-bromo-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylic acid

7-bromo-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylic acid (PubChem CID 126481840) has the molecular formula C20H26BrNO7 and a molecular weight of 472.33 g/mol. Its IUPAC name is 7-bromo-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name7-bromo-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylic acid
PubChem CID126481840
Molecular FormulaC20H26BrNO7
Molecular Weight472.33 g/mol
Exact Mass471.09
IUPAC Name7-bromo-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylic acid
SMILESCc1c(C(=O)O)cc(Br)c2c1OC(C)([C@@H]1CC[C@@H](NC(=O)OC(C)(C)C)CO1)O2
InChIInChI=1S/C20H26BrNO7/c1-10-12(17(23)24)8-13(21)16-15(10)27-20(5,28-16)14-7-6-11(9-26-14)22-18(25)29-19(2,3)4/h8,11,14H,6-7,9H2,1-5H3,(H,22,25)(H,23,24)/t11-,14+,20?/m1/s1
InChIKeyFZSUHSRQDQADDK-VWFBGCNLSA-N
XLogP4.02
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.33
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 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) is 7-bromo-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 7-bromo-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 7-bromo-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylic acid is Cc1c(C(=O)O)cc(Br)c2c1OC(C)([C@@H]1CC[C@@H](NC(=O)OC(C)(C)C)CO1)O2.
What is the InChIKey of 7-bromo-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is FZSUHSRQDQADDK-VWFBGCNLSA-N. The full InChI is InChI=1S/C20H26BrNO7/c1-10-12(17(23)24)8-13(21)16-15(10)27-20(5,28-16)14-7-6-11(9-26-14)22-18(25)29-19(2,3)4/h8,11,14H,6-7,9H2,1-5H3,(H,22,25)(H,23,24)/t11-,14+,20?/m1/s1.
What are the key properties of 7-bromo-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylic acid?
7-bromo-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 472.33 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 126481840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).