[4-(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)cyclohexyl]carbamic acid

C18H22BrNO6 — CID 126682966

IUPAC[4-(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)cyclohexyl]carbamic acid
SMILESCOC(=O)c1cc(Br)c2c(c1C)OC(C)(C1CCC(NC(=O)O)CC1)O2
InChIInChI=1S/C18H22BrNO6/c1-9-12(16(21)24-3)8-13(19)15-14(9)25-18(2,26-15)10-4-6-11(7-5-10)20-17(22)23/h8,10-11,20H,4-7H2,1-3H3,(H,22,23)
InChIKeyCNAPCOGBWHDQCR-UHFFFAOYSA-N
MW428.28 g/mol
LogP3.86
Rot. Bonds3

About [4-(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)cyclohexyl]carbamic acid

[4-(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)cyclohexyl]carbamic acid (PubChem CID 126682966) has the molecular formula C18H22BrNO6 and a molecular weight of 428.28 g/mol. Its IUPAC name is [4-(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)cyclohexyl]carbamic acid
PubChem CID126682966
Molecular FormulaC18H22BrNO6
Molecular Weight428.28 g/mol
Exact Mass427.06
IUPAC Name[4-(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)cyclohexyl]carbamic acid
SMILESCOC(=O)c1cc(Br)c2c(c1C)OC(C)(C1CCC(NC(=O)O)CC1)O2
InChIInChI=1S/C18H22BrNO6/c1-9-12(16(21)24-3)8-13(19)15-14(9)25-18(2,26-15)10-4-6-11(7-5-10)20-17(22)23/h8,10-11,20H,4-7H2,1-3H3,(H,22,23)
InChIKeyCNAPCOGBWHDQCR-UHFFFAOYSA-N
XLogP3.86
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.28
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)cyclohexyl]carbamic acid?
The IUPAC name of [4-(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)cyclohexyl]carbamic acid (CID 126682966) is [4-(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)cyclohexyl]carbamic acid.
What is the SMILES notation for [4-(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)cyclohexyl]carbamic acid?
The canonical SMILES for [4-(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)cyclohexyl]carbamic acid is COC(=O)c1cc(Br)c2c(c1C)OC(C)(C1CCC(NC(=O)O)CC1)O2.
What is the InChIKey of [4-(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)cyclohexyl]carbamic acid?
The InChIKey is CNAPCOGBWHDQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO6/c1-9-12(16(21)24-3)8-13(19)15-14(9)25-18(2,26-15)10-4-6-11(7-5-10)20-17(22)23/h8,10-11,20H,4-7H2,1-3H3,(H,22,23).
What are the key properties of [4-(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)cyclohexyl]carbamic acid?
[4-(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)cyclohexyl]carbamic acid has a molecular weight of 428.28 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)cyclohexyl]carbamic acid is sourced from PubChem (CID 126682966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).