ethyl (E)-3-(cyclohexylamino)but-2-enoate

C12H21NO2 — CID 15555337

IUPACethyl (E)-3-(cyclohexylamino)but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC1CCCCC1
InChIInChI=1S/C12H21NO2/c1-3-15-12(14)9-10(2)13-11-7-5-4-6-8-11/h9,11,13H,3-8H2,1-2H3/b10-9+
InChIKeyPFMZXZYYDKQAOO-MDZDMXLPSA-N
MW211.30 g/mol
LogP2.38
Rot. Bonds4

About ethyl (E)-3-(cyclohexylamino)but-2-enoate

ethyl (E)-3-(cyclohexylamino)but-2-enoate (PubChem CID 15555337) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is ethyl (E)-3-(cyclohexylamino)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(cyclohexylamino)but-2-enoate
PubChem CID15555337
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Nameethyl (E)-3-(cyclohexylamino)but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC1CCCCC1
InChIInChI=1S/C12H21NO2/c1-3-15-12(14)9-10(2)13-11-7-5-4-6-8-11/h9,11,13H,3-8H2,1-2H3/b10-9+
InChIKeyPFMZXZYYDKQAOO-MDZDMXLPSA-N
XLogP2.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]but-2-enoate
CID 5371382
N-cyclohexyl-4-ethoxy-2-ethylidenepent-3-enamide
CID 123169280
3-(2,6-ditert-butyl-4-hydroxyphenyl)propyl 3-(cyclohexylamino)but-2-enoate
CID 4995711
ethyl (Z)-3-cyclohexyl-3-fluoroprop-2-enoate
CID 138979949
ethyl 2-(cyclohexylcarbamoyl)cyclopropane-1-carboxylate
CID 102105181
ethyl (E)-3-cyclobutylbut-2-enoate
CID 89095848
ethyl (E)-3-piperidin-1-ylbut-2-enoate
CID 692003
ethyl (E)-4-(cyclohexylamino)pent-2-enoate
CID 131740586
ethyl (E,4R)-4-(cyclohexylamino)pent-2-enoate
CID 46200258
ethyl 4-(cyclohexylamino)pent-2-enoate
CID 75145895
3-(cyclohexylamino)-1-(1-methylpyrrolidin-1-ium-1-yl)but-2-en-1-one
CID 54088072
ethyl 2-[[3-(cyclohexylamino)-3-oxopropyl]-ethylamino]acetate
CID 62026563

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(cyclohexylamino)but-2-enoate?
The IUPAC name of ethyl (E)-3-(cyclohexylamino)but-2-enoate (CID 15555337) is ethyl (E)-3-(cyclohexylamino)but-2-enoate.
What is the SMILES notation for ethyl (E)-3-(cyclohexylamino)but-2-enoate?
The canonical SMILES for ethyl (E)-3-(cyclohexylamino)but-2-enoate is CCOC(=O)/C=C(\C)NC1CCCCC1.
What is the InChIKey of ethyl (E)-3-(cyclohexylamino)but-2-enoate?
The InChIKey is PFMZXZYYDKQAOO-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H21NO2/c1-3-15-12(14)9-10(2)13-11-7-5-4-6-8-11/h9,11,13H,3-8H2,1-2H3/b10-9+.
What are the key properties of ethyl (E)-3-(cyclohexylamino)but-2-enoate?
ethyl (E)-3-(cyclohexylamino)but-2-enoate has a molecular weight of 211.30 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(cyclohexylamino)but-2-enoate is sourced from PubChem (CID 15555337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).