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

C18H27NO6 — CID 102052616

IUPACethyl (4S,5R)-5-butyl-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitrocyclopentene-1-carboxylate
SMILESCCCC[C@@H]1C(C(=O)OCC)=CC[C@]1(C/C=C/C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C18H27NO6/c1-4-7-9-15-14(17(21)25-6-3)11-13-18(15,19(22)23)12-8-10-16(20)24-5-2/h8,10-11,15H,4-7,9,12-13H2,1-3H3/b10-8+/t15-,18+/m1/s1
InChIKeyZCUPZQPBQBGBKI-BQULGAROSA-N
MW353.42 g/mol
LogP3.21
Rot. Bonds10

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

ethyl (4S,5R)-5-butyl-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitrocyclopentene-1-carboxylate (PubChem CID 102052616) has the molecular formula C18H27NO6 and a molecular weight of 353.42 g/mol. Its IUPAC name is ethyl (4S,5R)-5-butyl-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitrocyclopentene-1-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5R)-5-butyl-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitrocyclopentene-1-carboxylate
PubChem CID102052616
Molecular FormulaC18H27NO6
Molecular Weight353.42 g/mol
Exact Mass353.18
IUPAC Nameethyl (4S,5R)-5-butyl-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitrocyclopentene-1-carboxylate
SMILESCCCC[C@@H]1C(C(=O)OCC)=CC[C@]1(C/C=C/C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C18H27NO6/c1-4-7-9-15-14(17(21)25-6-3)11-13-18(15,19(22)23)12-8-10-16(20)24-5-2/h8,10-11,15H,4-7,9,12-13H2,1-3H3/b10-8+/t15-,18+/m1/s1
InChIKeyZCUPZQPBQBGBKI-BQULGAROSA-N
XLogP3.21
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.21
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'}

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Related Compounds

Ethyl 2-methylidene-7-oxooctanoate;ethyl 2-(2-methyl-2-nitropropyl)-7-oxooctanoate
CID 160967401
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
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)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitro-5-propan-2-ylcyclopentene-1-carboxylate
CID 102052617
ethyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-5-(2-methylpropyl)-4-nitrocyclopentene-1-carboxylate
CID 102052618
ethyl (4S,5R)-5-cyclohexyl-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitrocyclopentene-1-carboxylate
CID 102052620
ethyl 7-nitro-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate
CID 102322917

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R)-5-butyl-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitrocyclopentene-1-carboxylate?
The IUPAC name of ethyl (4S,5R)-5-butyl-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitrocyclopentene-1-carboxylate (CID 102052616) is ethyl (4S,5R)-5-butyl-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitrocyclopentene-1-carboxylate.
What is the SMILES notation for ethyl (4S,5R)-5-butyl-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitrocyclopentene-1-carboxylate?
The canonical SMILES for ethyl (4S,5R)-5-butyl-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitrocyclopentene-1-carboxylate is CCCC[C@@H]1C(C(=O)OCC)=CC[C@]1(C/C=C/C(=O)OCC)[N+](=O)[O-].
What is the InChIKey of ethyl (4S,5R)-5-butyl-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitrocyclopentene-1-carboxylate?
The InChIKey is ZCUPZQPBQBGBKI-BQULGAROSA-N. The full InChI is InChI=1S/C18H27NO6/c1-4-7-9-15-14(17(21)25-6-3)11-13-18(15,19(22)23)12-8-10-16(20)24-5-2/h8,10-11,15H,4-7,9,12-13H2,1-3H3/b10-8+/t15-,18+/m1/s1.
What are the key properties of ethyl (4S,5R)-5-butyl-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitrocyclopentene-1-carboxylate?
ethyl (4S,5R)-5-butyl-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitrocyclopentene-1-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 3.21, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R)-5-butyl-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitrocyclopentene-1-carboxylate is sourced from PubChem (CID 102052616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).