ethyl (E)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate

C20H30N2O6 — CID 135430182

IUPACethyl (E)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/C=N/[C@@H]1CCCC[C@H]1/N=C/C(C(=O)OCC)=C(/C)O)=C(\C)O
InChIInChI=1S/C20H30N2O6/c1-5-27-19(25)15(13(3)23)11-21-17-9-7-8-10-18(17)22-12-16(14(4)24)20(26)28-6-2/h11-12,17-18,23-24H,5-10H2,1-4H3/b15-13+,16-14+,21-11+,22-12+/t17-,18-/m1/s1
InChIKeyOOZBICLMMBSLKA-ZCIKHXCDSA-N
MW394.47 g/mol
LogP3.23
Rot. Bonds8

About ethyl (E)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate

ethyl (E)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate (PubChem CID 135430182) has the molecular formula C20H30N2O6 and a molecular weight of 394.47 g/mol. Its IUPAC name is ethyl (E)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate
PubChem CID135430182
Molecular FormulaC20H30N2O6
Molecular Weight394.47 g/mol
Exact Mass394.21
IUPAC Nameethyl (E)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/C=N/[C@@H]1CCCC[C@H]1/N=C/C(C(=O)OCC)=C(/C)O)=C(\C)O
InChIInChI=1S/C20H30N2O6/c1-5-27-19(25)15(13(3)23)11-21-17-9-7-8-10-18(17)22-12-16(14(4)24)20(26)28-6-2/h11-12,17-18,23-24H,5-10H2,1-4H3/b15-13+,16-14+,21-11+,22-12+/t17-,18-/m1/s1
InChIKeyOOZBICLMMBSLKA-ZCIKHXCDSA-N
XLogP3.23
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate with MolForge

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Related Compounds

hexyl (Z)-2-[[(1S,2R)-2-[[(E)-2-hexoxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate
CID 177483286
cyclopentyl (E)-2-[[(1R,2R)-2-[[(E)-2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate
CID 136864301
ethyl 2-[(1-cyclohexylpropan-2-ylidenehydrazinylidene)methyl]-3-hydroxybut-2-enoate
CID 154403069
3-[[(Z)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]propanoic acid
CID 135837075
ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate
CID 135534056
ethyl 3-(2-chlorophenyl)-2-(cyclohexyliminomethyl)-3-hydroxyprop-2-enoate
CID 136914906
ethyl (Z)-2-[(E)-[(E)-benzylidenehydrazinylidene]methyl]-3-hydroxybut-2-enoate
CID 177422975
ethyl 2-[(3,5-dichlorophenyl)iminomethyl]-3-hydroxybut-2-enoate
CID 135499007
ethyl (E,2Z)-6,6,6-trifluoro-2-(1-hydroxyethylidene)-5-oxohex-3-enoate
CID 170661182
ethyl 4-methyl-2-propan-2-ylidenepent-3-enoate
CID 15438220
ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate
CID 136799679
ethyl (Z)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-hydroxybut-2-enoate
CID 177404582

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate?
The IUPAC name of ethyl (E)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate (CID 135430182) is ethyl (E)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl (E)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl (E)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate is CCOC(=O)C(/C=N/[C@@H]1CCCC[C@H]1/N=C/C(C(=O)OCC)=C(/C)O)=C(\C)O.
What is the InChIKey of ethyl (E)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate?
The InChIKey is OOZBICLMMBSLKA-ZCIKHXCDSA-N. The full InChI is InChI=1S/C20H30N2O6/c1-5-27-19(25)15(13(3)23)11-21-17-9-7-8-10-18(17)22-12-16(14(4)24)20(26)28-6-2/h11-12,17-18,23-24H,5-10H2,1-4H3/b15-13+,16-14+,21-11+,22-12+/t17-,18-/m1/s1.
What are the key properties of ethyl (E)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate?
ethyl (E)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate has a molecular weight of 394.47 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 135430182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).