ethyl (1S,2R,3R,5R)-3-acetyl-5-(4-bromophenyl)-1,3-dihydroxy-2-nitrocyclohexane-1-carboxylate

C17H20BrNO7 — CID 118351403

IUPACethyl (1S,2R,3R,5R)-3-acetyl-5-(4-bromophenyl)-1,3-dihydroxy-2-nitrocyclohexane-1-carboxylate
SMILESCCOC(=O)[C@]1(O)C[C@H](c2ccc(Br)cc2)C[C@](O)(C(C)=O)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C17H20BrNO7/c1-3-26-15(21)17(23)9-12(11-4-6-13(18)7-5-11)8-16(22,10(2)20)14(17)19(24)25/h4-7,12,14,22-23H,3,8-9H2,1-2H3/t12-,14-,16+,17+/m1/s1
InChIKeyRZYDWPQHGYAMOI-IRWJRLHMSA-N
MW430.25 g/mol
LogP1.59
Rot. Bonds5

About ethyl (1S,2R,3R,5R)-3-acetyl-5-(4-bromophenyl)-1,3-dihydroxy-2-nitrocyclohexane-1-carboxylate

ethyl (1S,2R,3R,5R)-3-acetyl-5-(4-bromophenyl)-1,3-dihydroxy-2-nitrocyclohexane-1-carboxylate (PubChem CID 118351403) has the molecular formula C17H20BrNO7 and a molecular weight of 430.25 g/mol. Its IUPAC name is ethyl (1S,2R,3R,5R)-3-acetyl-5-(4-bromophenyl)-1,3-dihydroxy-2-nitrocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,3R,5R)-3-acetyl-5-(4-bromophenyl)-1,3-dihydroxy-2-nitrocyclohexane-1-carboxylate
PubChem CID118351403
Molecular FormulaC17H20BrNO7
Molecular Weight430.25 g/mol
Exact Mass429.04
IUPAC Nameethyl (1S,2R,3R,5R)-3-acetyl-5-(4-bromophenyl)-1,3-dihydroxy-2-nitrocyclohexane-1-carboxylate
SMILESCCOC(=O)[C@]1(O)C[C@H](c2ccc(Br)cc2)C[C@](O)(C(C)=O)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C17H20BrNO7/c1-3-26-15(21)17(23)9-12(11-4-6-13(18)7-5-11)8-16(22,10(2)20)14(17)19(24)25/h4-7,12,14,22-23H,3,8-9H2,1-2H3/t12-,14-,16+,17+/m1/s1
InChIKeyRZYDWPQHGYAMOI-IRWJRLHMSA-N
XLogP1.59
TPSA126.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.25
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (1S,2R,3R,5R)-3-acetyl-5-(4-bromophenyl)-1,3-dihydroxy-2-nitrocyclohexane-1-carboxylate with MolForge

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Related Compounds

CID 73671895
CID 73671895
CID 73671896
CID 73671896
CID 118351411
CID 118351411
CID 73672000
CID 73672000
CID 73672001
CID 73672001
CID 73672002
CID 73672002
CID 117886521
CID 117886521
CID 118351406
CID 118351406
CID 126685674
CID 126685674
CID 126685683
CID 126685683
CID 144605475
CID 144605475
CID 144605488
CID 144605488

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,3R,5R)-3-acetyl-5-(4-bromophenyl)-1,3-dihydroxy-2-nitrocyclohexane-1-carboxylate?
The IUPAC name of ethyl (1S,2R,3R,5R)-3-acetyl-5-(4-bromophenyl)-1,3-dihydroxy-2-nitrocyclohexane-1-carboxylate (CID 118351403) is ethyl (1S,2R,3R,5R)-3-acetyl-5-(4-bromophenyl)-1,3-dihydroxy-2-nitrocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,3R,5R)-3-acetyl-5-(4-bromophenyl)-1,3-dihydroxy-2-nitrocyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,3R,5R)-3-acetyl-5-(4-bromophenyl)-1,3-dihydroxy-2-nitrocyclohexane-1-carboxylate is CCOC(=O)[C@]1(O)C[C@H](c2ccc(Br)cc2)C[C@](O)(C(C)=O)[C@H]1[N+](=O)[O-].
What is the InChIKey of ethyl (1S,2R,3R,5R)-3-acetyl-5-(4-bromophenyl)-1,3-dihydroxy-2-nitrocyclohexane-1-carboxylate?
The InChIKey is RZYDWPQHGYAMOI-IRWJRLHMSA-N. The full InChI is InChI=1S/C17H20BrNO7/c1-3-26-15(21)17(23)9-12(11-4-6-13(18)7-5-11)8-16(22,10(2)20)14(17)19(24)25/h4-7,12,14,22-23H,3,8-9H2,1-2H3/t12-,14-,16+,17+/m1/s1.
What are the key properties of ethyl (1S,2R,3R,5R)-3-acetyl-5-(4-bromophenyl)-1,3-dihydroxy-2-nitrocyclohexane-1-carboxylate?
ethyl (1S,2R,3R,5R)-3-acetyl-5-(4-bromophenyl)-1,3-dihydroxy-2-nitrocyclohexane-1-carboxylate has a molecular weight of 430.25 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,3R,5R)-3-acetyl-5-(4-bromophenyl)-1,3-dihydroxy-2-nitrocyclohexane-1-carboxylate is sourced from PubChem (CID 118351403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).