ethyl (4S,5R)-5-cyclohexyl-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitrocyclopentene-1-carboxylate

C20H29NO6 — CID 102052620

IUPACethyl (4S,5R)-5-cyclohexyl-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitrocyclopentene-1-carboxylate
SMILESCCOC(=O)/C=C/C[C@]1([N+](=O)[O-])CC=C(C(=O)OCC)[C@H]1C1CCCCC1
InChIInChI=1S/C20H29NO6/c1-3-26-17(22)11-8-13-20(21(24)25)14-12-16(19(23)27-4-2)18(20)15-9-6-5-7-10-15/h8,11-12,15,18H,3-7,9-10,13-14H2,1-2H3/b11-8+/t18-,20+/m1/s1
InChIKeyZAHIPCWGBHHUTQ-YGQKLEOUSA-N
MW379.45 g/mol
LogP3.60
Rot. Bonds8

About ethyl (4S,5R)-5-cyclohexyl-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitrocyclopentene-1-carboxylate

ethyl (4S,5R)-5-cyclohexyl-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitrocyclopentene-1-carboxylate (PubChem CID 102052620) has the molecular formula C20H29NO6 and a molecular weight of 379.45 g/mol. Its IUPAC name is ethyl (4S,5R)-5-cyclohexyl-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitrocyclopentene-1-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5R)-5-cyclohexyl-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitrocyclopentene-1-carboxylate
PubChem CID102052620
Molecular FormulaC20H29NO6
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Nameethyl (4S,5R)-5-cyclohexyl-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitrocyclopentene-1-carboxylate
SMILESCCOC(=O)/C=C/C[C@]1([N+](=O)[O-])CC=C(C(=O)OCC)[C@H]1C1CCCCC1
InChIInChI=1S/C20H29NO6/c1-3-26-17(22)11-8-13-20(21(24)25)14-12-16(19(23)27-4-2)18(20)15-9-6-5-7-10-15/h8,11-12,15,18H,3-7,9-10,13-14H2,1-2H3/b11-8+/t18-,20+/m1/s1
InChIKeyZAHIPCWGBHHUTQ-YGQKLEOUSA-N
XLogP3.60
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (4S,5R)-5-cyclohexyl-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitrocyclopentene-1-carboxylate with MolForge

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Related Compounds

Ethyl 5-(1-nitropropyl)cyclopentene-1-carboxylate
CID 10966226
Ethyl 6-(1-nitroethyl)cyclohexene-1-carboxylate
CID 11053370
Ethyl 6-(1-nitropropyl)cyclohexene-1-carboxylate
CID 11139264
1-O-ethyl 9-O-methyl 4-[(E)-but-1-enyl]-2-methylidene-4-nitrononanedioate
CID 11244746
Methyl 5-(3-formyl-1-nitrocyclohex-3-en-1-yl)-4-methylpentanoate
CID 101104225
Methyl 9-(3-formyl-1-nitrocyclohex-3-en-1-yl)nonanoate
CID 101104227
Methyl 10-(3-formyl-1-nitrocyclohex-3-en-1-yl)decanoate
CID 101104228
dimethyl (E)-4-(cyclohexen-1-yl)-4-nitrohept-2-enedioate
CID 101856941
ethyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-5-ethyl-4-nitrocyclopentene-1-carboxylate
CID 102052614
ethyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitro-5-propylcyclopentene-1-carboxylate
CID 102052615
ethyl (4S,5R)-5-butyl-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitrocyclopentene-1-carboxylate
CID 102052616
ethyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitro-5-propan-2-ylcyclopentene-1-carboxylate
CID 102052617

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R)-5-cyclohexyl-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitrocyclopentene-1-carboxylate?
The IUPAC name of ethyl (4S,5R)-5-cyclohexyl-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitrocyclopentene-1-carboxylate (CID 102052620) is ethyl (4S,5R)-5-cyclohexyl-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitrocyclopentene-1-carboxylate.
What is the SMILES notation for ethyl (4S,5R)-5-cyclohexyl-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitrocyclopentene-1-carboxylate?
The canonical SMILES for ethyl (4S,5R)-5-cyclohexyl-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitrocyclopentene-1-carboxylate is CCOC(=O)/C=C/C[C@]1([N+](=O)[O-])CC=C(C(=O)OCC)[C@H]1C1CCCCC1.
What is the InChIKey of ethyl (4S,5R)-5-cyclohexyl-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitrocyclopentene-1-carboxylate?
The InChIKey is ZAHIPCWGBHHUTQ-YGQKLEOUSA-N. The full InChI is InChI=1S/C20H29NO6/c1-3-26-17(22)11-8-13-20(21(24)25)14-12-16(19(23)27-4-2)18(20)15-9-6-5-7-10-15/h8,11-12,15,18H,3-7,9-10,13-14H2,1-2H3/b11-8+/t18-,20+/m1/s1.
What are the key properties of ethyl (4S,5R)-5-cyclohexyl-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitrocyclopentene-1-carboxylate?
ethyl (4S,5R)-5-cyclohexyl-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitrocyclopentene-1-carboxylate has a molecular weight of 379.45 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R)-5-cyclohexyl-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitrocyclopentene-1-carboxylate is sourced from PubChem (CID 102052620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).