ethyl (1R,2R,3S,4R)-1-acetyl-2-(2-bromophenyl)-4-hydroxy-4-methyl-3-nitrocyclohexane-1-carboxylate

C18H22BrNO6 — CID 140557368

IUPACethyl (1R,2R,3S,4R)-1-acetyl-2-(2-bromophenyl)-4-hydroxy-4-methyl-3-nitrocyclohexane-1-carboxylate
SMILESCCOC(=O)[C@]1(C(C)=O)CC[C@@](C)(O)[C@@H]([N+](=O)[O-])[C@H]1c1ccccc1Br
InChIInChI=1S/C18H22BrNO6/c1-4-26-16(22)18(11(2)21)10-9-17(3,23)15(20(24)25)14(18)12-7-5-6-8-13(12)19/h5-8,14-15,23H,4,9-10H2,1-3H3/t14-,15+,17-,18+/m1/s1
InChIKeyPGAMMBOFPAWJSB-ATLSCFEFSA-N
MW428.28 g/mol
LogP2.86
Rot. Bonds5

About ethyl (1R,2R,3S,4R)-1-acetyl-2-(2-bromophenyl)-4-hydroxy-4-methyl-3-nitrocyclohexane-1-carboxylate

ethyl (1R,2R,3S,4R)-1-acetyl-2-(2-bromophenyl)-4-hydroxy-4-methyl-3-nitrocyclohexane-1-carboxylate (PubChem CID 140557368) has the molecular formula C18H22BrNO6 and a molecular weight of 428.28 g/mol. Its IUPAC name is ethyl (1R,2R,3S,4R)-1-acetyl-2-(2-bromophenyl)-4-hydroxy-4-methyl-3-nitrocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,3S,4R)-1-acetyl-2-(2-bromophenyl)-4-hydroxy-4-methyl-3-nitrocyclohexane-1-carboxylate
PubChem CID140557368
Molecular FormulaC18H22BrNO6
Molecular Weight428.28 g/mol
Exact Mass427.06
IUPAC Nameethyl (1R,2R,3S,4R)-1-acetyl-2-(2-bromophenyl)-4-hydroxy-4-methyl-3-nitrocyclohexane-1-carboxylate
SMILESCCOC(=O)[C@]1(C(C)=O)CC[C@@](C)(O)[C@@H]([N+](=O)[O-])[C@H]1c1ccccc1Br
InChIInChI=1S/C18H22BrNO6/c1-4-26-16(22)18(11(2)21)10-9-17(3,23)15(20(24)25)14(18)12-7-5-6-8-13(12)19/h5-8,14-15,23H,4,9-10H2,1-3H3/t14-,15+,17-,18+/m1/s1
InChIKeyPGAMMBOFPAWJSB-ATLSCFEFSA-N
XLogP2.86
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.28
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 91200233
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CID 139180407
ethyl (1S,2R,3R,5R)-3-acetyl-5-(4-bromophenyl)-1,3-dihydroxy-2-nitrocyclohexane-1-carboxylate
CID 118351403
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1-bromo-2-nitrobenzene;diethyl propanedioate
CID 174829030
diethyl (1R)-3-methylidene-1-(nitromethyl)-1H-indene-2,2-dicarboxylate
CID 132501368
methyl 2-[(1R,2R,3R)-2-(2-bromophenyl)-3-nitrocyclopropyl]-2-oxoacetate
CID 102499981
ethyl 8-(2-hydroxyethyl)-15-methyl-16-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
CID 134946487
(2R,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-3-nitrocyclohexane-1,1-dicarbonitrile
CID 45103079
trans-(1S,2S)-2-(2-bromo-5-methoxyphenyl)-1-ethoxycarbonylcyclopropane-1-carboxylic acid
CID 124562456

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,3S,4R)-1-acetyl-2-(2-bromophenyl)-4-hydroxy-4-methyl-3-nitrocyclohexane-1-carboxylate?
The IUPAC name of ethyl (1R,2R,3S,4R)-1-acetyl-2-(2-bromophenyl)-4-hydroxy-4-methyl-3-nitrocyclohexane-1-carboxylate (CID 140557368) is ethyl (1R,2R,3S,4R)-1-acetyl-2-(2-bromophenyl)-4-hydroxy-4-methyl-3-nitrocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1R,2R,3S,4R)-1-acetyl-2-(2-bromophenyl)-4-hydroxy-4-methyl-3-nitrocyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1R,2R,3S,4R)-1-acetyl-2-(2-bromophenyl)-4-hydroxy-4-methyl-3-nitrocyclohexane-1-carboxylate is CCOC(=O)[C@]1(C(C)=O)CC[C@@](C)(O)[C@@H]([N+](=O)[O-])[C@H]1c1ccccc1Br.
What is the InChIKey of ethyl (1R,2R,3S,4R)-1-acetyl-2-(2-bromophenyl)-4-hydroxy-4-methyl-3-nitrocyclohexane-1-carboxylate?
The InChIKey is PGAMMBOFPAWJSB-ATLSCFEFSA-N. The full InChI is InChI=1S/C18H22BrNO6/c1-4-26-16(22)18(11(2)21)10-9-17(3,23)15(20(24)25)14(18)12-7-5-6-8-13(12)19/h5-8,14-15,23H,4,9-10H2,1-3H3/t14-,15+,17-,18+/m1/s1.
What are the key properties of ethyl (1R,2R,3S,4R)-1-acetyl-2-(2-bromophenyl)-4-hydroxy-4-methyl-3-nitrocyclohexane-1-carboxylate?
ethyl (1R,2R,3S,4R)-1-acetyl-2-(2-bromophenyl)-4-hydroxy-4-methyl-3-nitrocyclohexane-1-carboxylate has a molecular weight of 428.28 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,3S,4R)-1-acetyl-2-(2-bromophenyl)-4-hydroxy-4-methyl-3-nitrocyclohexane-1-carboxylate is sourced from PubChem (CID 140557368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).