ethyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitro-5-propan-2-ylcyclopentene-1-carboxylate

C17H25NO6 — CID 102052617

IUPACethyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitro-5-propan-2-ylcyclopentene-1-carboxylate
SMILESCCOC(=O)/C=C/C[C@]1([N+](=O)[O-])CC=C(C(=O)OCC)[C@H]1C(C)C
InChIInChI=1S/C17H25NO6/c1-5-23-14(19)8-7-10-17(18(21)22)11-9-13(15(17)12(3)4)16(20)24-6-2/h7-9,12,15H,5-6,10-11H2,1-4H3/b8-7+/t15-,17+/m1/s1
InChIKeyBNYFANUPRQKRMT-DBYORWSCSA-N
MW339.39 g/mol
LogP2.68
Rot. Bonds8

About ethyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitro-5-propan-2-ylcyclopentene-1-carboxylate

ethyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitro-5-propan-2-ylcyclopentene-1-carboxylate (PubChem CID 102052617) has the molecular formula C17H25NO6 and a molecular weight of 339.39 g/mol. Its IUPAC name is ethyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitro-5-propan-2-ylcyclopentene-1-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitro-5-propan-2-ylcyclopentene-1-carboxylate
PubChem CID102052617
Molecular FormulaC17H25NO6
Molecular Weight339.39 g/mol
Exact Mass339.17
IUPAC Nameethyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitro-5-propan-2-ylcyclopentene-1-carboxylate
SMILESCCOC(=O)/C=C/C[C@]1([N+](=O)[O-])CC=C(C(=O)OCC)[C@H]1C(C)C
InChIInChI=1S/C17H25NO6/c1-5-23-14(19)8-7-10-17(18(21)22)11-9-13(15(17)12(3)4)16(20)24-6-2/h7-9,12,15H,5-6,10-11H2,1-4H3/b8-7+/t15-,17+/m1/s1
InChIKeyBNYFANUPRQKRMT-DBYORWSCSA-N
XLogP2.68
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.68
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 4-nitrocyclopentene-1-carboxylate
CID 121272493
[(2E)-2-ethylidene-4-methyl-4-nitrohept-6-enyl] prop-2-enoate
CID 148312293
2,3-Dihydropyran-6-one;4-(2-nitropropan-2-yl)oxan-2-one
CID 157343529
Ethyl 5-(1-nitroethyl)cyclopentene-1-carboxylate
CID 10889233
Ethyl 5-(1-nitropropyl)cyclopentene-1-carboxylate
CID 10966226
1-O-ethyl 9-O-methyl 4-[(E)-but-1-enyl]-2-methylidene-4-nitrononanedioate
CID 11244746
ethyl (E)-4-methyl-2-methylidene-4-nitrooct-5-enoate
CID 101732280
ethyl (E)-4-ethyl-2-methylidene-4-nitrooct-5-enoate
CID 101732281
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]-5-(2-methylpropyl)-4-nitrocyclopentene-1-carboxylate
CID 102052618

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitro-5-propan-2-ylcyclopentene-1-carboxylate?
The IUPAC name of ethyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitro-5-propan-2-ylcyclopentene-1-carboxylate (CID 102052617) is ethyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitro-5-propan-2-ylcyclopentene-1-carboxylate.
What is the SMILES notation for ethyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitro-5-propan-2-ylcyclopentene-1-carboxylate?
The canonical SMILES for ethyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitro-5-propan-2-ylcyclopentene-1-carboxylate is CCOC(=O)/C=C/C[C@]1([N+](=O)[O-])CC=C(C(=O)OCC)[C@H]1C(C)C.
What is the InChIKey of ethyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitro-5-propan-2-ylcyclopentene-1-carboxylate?
The InChIKey is BNYFANUPRQKRMT-DBYORWSCSA-N. The full InChI is InChI=1S/C17H25NO6/c1-5-23-14(19)8-7-10-17(18(21)22)11-9-13(15(17)12(3)4)16(20)24-6-2/h7-9,12,15H,5-6,10-11H2,1-4H3/b8-7+/t15-,17+/m1/s1.
What are the key properties of ethyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitro-5-propan-2-ylcyclopentene-1-carboxylate?
ethyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitro-5-propan-2-ylcyclopentene-1-carboxylate has a molecular weight of 339.39 g/mol, XLogP of 2.68, 8 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]-4-nitro-5-propan-2-ylcyclopentene-1-carboxylate is sourced from PubChem (CID 102052617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).