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

C18H27NO6 — CID 102052618

IUPACethyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-5-(2-methylpropyl)-4-nitrocyclopentene-1-carboxylate
SMILESCCOC(=O)/C=C/C[C@]1([N+](=O)[O-])CC=C(C(=O)OCC)[C@H]1CC(C)C
InChIInChI=1S/C18H27NO6/c1-5-24-16(20)8-7-10-18(19(22)23)11-9-14(17(21)25-6-2)15(18)12-13(3)4/h7-9,13,15H,5-6,10-12H2,1-4H3/b8-7+/t15-,18+/m1/s1
InChIKeyKLYRXVQZNVMWHC-ZIEDNJRCSA-N
MW353.42 g/mol
LogP3.07
Rot. Bonds9

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

ethyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-5-(2-methylpropyl)-4-nitrocyclopentene-1-carboxylate (PubChem CID 102052618) has the molecular formula C18H27NO6 and a molecular weight of 353.42 g/mol. Its IUPAC name is ethyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-5-(2-methylpropyl)-4-nitrocyclopentene-1-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-5-(2-methylpropyl)-4-nitrocyclopentene-1-carboxylate
PubChem CID102052618
Molecular FormulaC18H27NO6
Molecular Weight353.42 g/mol
Exact Mass353.18
IUPAC Nameethyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-5-(2-methylpropyl)-4-nitrocyclopentene-1-carboxylate
SMILESCCOC(=O)/C=C/C[C@]1([N+](=O)[O-])CC=C(C(=O)OCC)[C@H]1CC(C)C
InChIInChI=1S/C18H27NO6/c1-5-24-16(20)8-7-10-18(19(22)23)11-9-14(17(21)25-6-2)15(18)12-13(3)4/h7-9,13,15H,5-6,10-12H2,1-4H3/b8-7+/t15-,18+/m1/s1
InChIKeyKLYRXVQZNVMWHC-ZIEDNJRCSA-N
XLogP3.07
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.07
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 (E)-5-methylhex-2-enoate;ethyl 5-methyl-3-(nitromethyl)hexanoate;6-methyl-4-(nitromethyl)heptan-2-one
CID 158970361
Ethyl 5-(1-nitroethyl)cyclopentene-1-carboxylate
CID 10889233
Ethyl 5-(1-nitropropyl)cyclopentene-1-carboxylate
CID 10966226
Ethyl 6-(1-nitroethyl)cyclohexene-1-carboxylate
CID 11053370
1-O-ethyl 9-O-methyl 4-[(E)-but-1-enyl]-2-methylidene-4-nitrononanedioate
CID 11244746
ethyl (E)-4-ethyl-2-methylidene-4-nitrooct-5-enoate
CID 101732281
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
ethyl (4S,5R)-5-cyclohexyl-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitrocyclopentene-1-carboxylate
CID 102052620

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-5-(2-methylpropyl)-4-nitrocyclopentene-1-carboxylate?
The IUPAC name of ethyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-5-(2-methylpropyl)-4-nitrocyclopentene-1-carboxylate (CID 102052618) is ethyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-5-(2-methylpropyl)-4-nitrocyclopentene-1-carboxylate.
What is the SMILES notation for ethyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-5-(2-methylpropyl)-4-nitrocyclopentene-1-carboxylate?
The canonical SMILES for ethyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-5-(2-methylpropyl)-4-nitrocyclopentene-1-carboxylate is CCOC(=O)/C=C/C[C@]1([N+](=O)[O-])CC=C(C(=O)OCC)[C@H]1CC(C)C.
What is the InChIKey of ethyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-5-(2-methylpropyl)-4-nitrocyclopentene-1-carboxylate?
The InChIKey is KLYRXVQZNVMWHC-ZIEDNJRCSA-N. The full InChI is InChI=1S/C18H27NO6/c1-5-24-16(20)8-7-10-18(19(22)23)11-9-14(17(21)25-6-2)15(18)12-13(3)4/h7-9,13,15H,5-6,10-12H2,1-4H3/b8-7+/t15-,18+/m1/s1.
What are the key properties of ethyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-5-(2-methylpropyl)-4-nitrocyclopentene-1-carboxylate?
ethyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-5-(2-methylpropyl)-4-nitrocyclopentene-1-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 3.07, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-5-(2-methylpropyl)-4-nitrocyclopentene-1-carboxylate is sourced from PubChem (CID 102052618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).