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

C21H28BrNO6 — CID 126482177

IUPAC(2R)-7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid
SMILESCc1c(C(=O)O)cc(Br)c2c1O[C@@](C)(C1CCC(NC(=O)OC(C)(C)C)CC1)O2
InChIInChI=1S/C21H28BrNO6/c1-11-14(18(24)25)10-15(22)17-16(11)27-21(5,28-17)12-6-8-13(9-7-12)23-19(26)29-20(2,3)4/h10,12-13H,6-9H2,1-5H3,(H,23,26)(H,24,25)/t12?,13?,21-/m1/s1
InChIKeyWEPOLJJJWNGGLG-LFCMPWLRSA-N
MW470.36 g/mol
LogP5.03
Rot. Bonds3

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

(2R)-7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid (PubChem CID 126482177) has the molecular formula C21H28BrNO6 and a molecular weight of 470.36 g/mol. Its IUPAC name is (2R)-7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name(2R)-7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid
PubChem CID126482177
Molecular FormulaC21H28BrNO6
Molecular Weight470.36 g/mol
Exact Mass469.11
IUPAC Name(2R)-7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid
SMILESCc1c(C(=O)O)cc(Br)c2c1O[C@@](C)(C1CCC(NC(=O)OC(C)(C)C)CC1)O2
InChIInChI=1S/C21H28BrNO6/c1-11-14(18(24)25)10-15(22)17-16(11)27-21(5,28-17)12-6-8-13(9-7-12)23-19(26)29-20(2,3)4/h10,12-13H,6-9H2,1-5H3,(H,23,26)(H,24,25)/t12?,13?,21-/m1/s1
InChIKeyWEPOLJJJWNGGLG-LFCMPWLRSA-N
XLogP5.03
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.36
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

7-bromo-2,4-dimethyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-benzodioxole-5-carboxylic acid
CID 126482029
5-bromo-2-methyl-3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]benzoic acid
CID 152618328
[4-[(2R)-7-bromo-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)-methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]carbamic acid
CID 126482203
tert-butyl N-[4-[9-(furan-2-yl)-2,4-dimethyl-5-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]cyclohexyl]carbamate
CID 167261752
methyl 6-(1-cyanocyclopropyl)-7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate
CID 177299651
tert-butyl N-[4-(3-bromo-2-methylanilino)cyclohexyl]carbamate
CID 107629945
tert-butyl N-[4-(2,6-dibromoanilino)cyclohexyl]carbamate
CID 107597180
tert-butyl N-[4-(2,5-dibromoanilino)cyclohexyl]carbamate
CID 103715445
tert-butyl N-(4-arsanylcyclohexyl)carbamate
CID 173124516
7-bromo-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid;7-bromo-2-[4-(dimethylamino)cyclohexyl]-N-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide;[4-(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)cyclohexyl]carbamic acid;methyl 2-(4-aminocyclohexyl)-7-bromo-2,4-dimethyl-1,3-benzodioxole-5-carboxylate;methyl 7-bromo-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate;2-methylpropane
CID 160563880
tert-butyl 3-(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)pyrrolidine-1-carboxylate;methane;methyl 5-bromo-3,4-dihydroxy-2-methylbenzoate;methyl 7-bromo-2,4-dimethyl-2-(1-methylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxylate;methyl 7-bromo-2,4-dimethyl-2-pyrrolidin-3-yl-1,3-benzodioxole-5-carboxylate
CID 161425284
5-cyano-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid
CID 141368098

Frequently Asked Questions

What is the IUPAC name of (2R)-7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of (2R)-7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid (CID 126482177) is (2R)-7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for (2R)-7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for (2R)-7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid is Cc1c(C(=O)O)cc(Br)c2c1O[C@@](C)(C1CCC(NC(=O)OC(C)(C)C)CC1)O2.
What is the InChIKey of (2R)-7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is WEPOLJJJWNGGLG-LFCMPWLRSA-N. The full InChI is InChI=1S/C21H28BrNO6/c1-11-14(18(24)25)10-15(22)17-16(11)27-21(5,28-17)12-6-8-13(9-7-12)23-19(26)29-20(2,3)4/h10,12-13H,6-9H2,1-5H3,(H,23,26)(H,24,25)/t12?,13?,21-/m1/s1.
What are the key properties of (2R)-7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid?
(2R)-7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 470.36 g/mol, XLogP of 5.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 126482177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).