dimethyl (1S,2S,3S)-4-bromo-3-[(4-methoxybenzoyl)amino]cyclohex-4-ene-1,2-dicarboxylate

C18H20BrNO6 — CID 135009118

IUPACdimethyl (1S,2S,3S)-4-bromo-3-[(4-methoxybenzoyl)amino]cyclohex-4-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1[C@@H](C(=O)OC)CC=C(Br)[C@H]1NC(=O)c1ccc(OC)cc1
InChIInChI=1S/C18H20BrNO6/c1-24-11-6-4-10(5-7-11)16(21)20-15-13(19)9-8-12(17(22)25-2)14(15)18(23)26-3/h4-7,9,12,14-15H,8H2,1-3H3,(H,20,21)/t12-,14-,15+/m0/s1
InChIKeyALVSKQJSIQAOHV-AEGPPILISA-N
MW426.26 g/mol
LogP2.05
Rot. Bonds5

About dimethyl (1S,2S,3S)-4-bromo-3-[(4-methoxybenzoyl)amino]cyclohex-4-ene-1,2-dicarboxylate

dimethyl (1S,2S,3S)-4-bromo-3-[(4-methoxybenzoyl)amino]cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 135009118) has the molecular formula C18H20BrNO6 and a molecular weight of 426.26 g/mol. Its IUPAC name is dimethyl (1S,2S,3S)-4-bromo-3-[(4-methoxybenzoyl)amino]cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,3S)-4-bromo-3-[(4-methoxybenzoyl)amino]cyclohex-4-ene-1,2-dicarboxylate
PubChem CID135009118
Molecular FormulaC18H20BrNO6
Molecular Weight426.26 g/mol
Exact Mass425.05
IUPAC Namedimethyl (1S,2S,3S)-4-bromo-3-[(4-methoxybenzoyl)amino]cyclohex-4-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1[C@@H](C(=O)OC)CC=C(Br)[C@H]1NC(=O)c1ccc(OC)cc1
InChIInChI=1S/C18H20BrNO6/c1-24-11-6-4-10(5-7-11)16(21)20-15-13(19)9-8-12(17(22)25-2)14(15)18(23)26-3/h4-7,9,12,14-15H,8H2,1-3H3,(H,20,21)/t12-,14-,15+/m0/s1
InChIKeyALVSKQJSIQAOHV-AEGPPILISA-N
XLogP2.05
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.26
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze dimethyl (1S,2S,3S)-4-bromo-3-[(4-methoxybenzoyl)amino]cyclohex-4-ene-1,2-dicarboxylate with MolForge

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Related Compounds

4-methoxy-N-(2-methyl-2,3-dihydro-1H-inden-1-yl)benzamide
CID 5152197
N-[(1S,3S)-3-hydroxycyclohexyl]-4-methoxybenzamide
CID 95983830
N-[(3S)-2-hydroxyoxolan-3-yl]-4-methoxybenzamide
CID 146504792
N-(4-hydroxyazepan-3-yl)-4-methoxybenzamide
CID 74505343
methyl 2-(4-methoxyphenyl)-1,3-dihydroisoindole-1-carboxylate
CID 46945912
N-(4-chlorocyclohexyl)-4-methoxybenzamide
CID 114297313
N-(4-bromophenyl)-4-[(4-methoxybenzoyl)amino]benzamide
CID 2214535
dimethyl (1R,4S,5R,7R)-5-hydroxy-7-(4-methoxyphenyl)cycloheptane-1,4-dicarboxylate
CID 10616838
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-methoxybenzamide
CID 51665263
N-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-4-methoxybenzamide
CID 66663510
methyl (1R,2R)-5-bromo-1-(4-methoxyanilino)-2,3-dihydro-1H-indene-2-carboxylate
CID 71662013
methyl 4-[(4-bromobenzoyl)amino]cyclohexane-1-carboxylate
CID 115617198

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,3S)-4-bromo-3-[(4-methoxybenzoyl)amino]cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,3S)-4-bromo-3-[(4-methoxybenzoyl)amino]cyclohex-4-ene-1,2-dicarboxylate (CID 135009118) is dimethyl (1S,2S,3S)-4-bromo-3-[(4-methoxybenzoyl)amino]cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,3S)-4-bromo-3-[(4-methoxybenzoyl)amino]cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,3S)-4-bromo-3-[(4-methoxybenzoyl)amino]cyclohex-4-ene-1,2-dicarboxylate is COC(=O)[C@H]1[C@@H](C(=O)OC)CC=C(Br)[C@H]1NC(=O)c1ccc(OC)cc1.
What is the InChIKey of dimethyl (1S,2S,3S)-4-bromo-3-[(4-methoxybenzoyl)amino]cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is ALVSKQJSIQAOHV-AEGPPILISA-N. The full InChI is InChI=1S/C18H20BrNO6/c1-24-11-6-4-10(5-7-11)16(21)20-15-13(19)9-8-12(17(22)25-2)14(15)18(23)26-3/h4-7,9,12,14-15H,8H2,1-3H3,(H,20,21)/t12-,14-,15+/m0/s1.
What are the key properties of dimethyl (1S,2S,3S)-4-bromo-3-[(4-methoxybenzoyl)amino]cyclohex-4-ene-1,2-dicarboxylate?
dimethyl (1S,2S,3S)-4-bromo-3-[(4-methoxybenzoyl)amino]cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 426.26 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,3S)-4-bromo-3-[(4-methoxybenzoyl)amino]cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 135009118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).