ethyl (E)-4-[[(E)-but-2-enoyl]amino]pent-2-enoate

C11H17NO3 — CID 23592051

IUPACethyl (E)-4-[[(E)-but-2-enoyl]amino]pent-2-enoate
SMILESC/C=C/C(=O)NC(C)/C=C/C(=O)OCC
InChIInChI=1S/C11H17NO3/c1-4-6-10(13)12-9(3)7-8-11(14)15-5-2/h4,6-9H,5H2,1-3H3,(H,12,13)/b6-4+,8-7+
InChIKeyDULUBSIWGHKSPM-GFGVWQOPSA-N
MW211.26 g/mol
LogP1.19
Rot. Bonds5

About ethyl (E)-4-[[(E)-but-2-enoyl]amino]pent-2-enoate

ethyl (E)-4-[[(E)-but-2-enoyl]amino]pent-2-enoate (PubChem CID 23592051) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is ethyl (E)-4-[[(E)-but-2-enoyl]amino]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[[(E)-but-2-enoyl]amino]pent-2-enoate
PubChem CID23592051
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Nameethyl (E)-4-[[(E)-but-2-enoyl]amino]pent-2-enoate
SMILESC/C=C/C(=O)NC(C)/C=C/C(=O)OCC
InChIInChI=1S/C11H17NO3/c1-4-6-10(13)12-9(3)7-8-11(14)15-5-2/h4,6-9H,5H2,1-3H3,(H,12,13)/b6-4+,8-7+
InChIKeyDULUBSIWGHKSPM-GFGVWQOPSA-N
XLogP1.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.19
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 (E,4R)-4-[(2,2,2-trifluoroacetyl)amino]pent-2-enoate
CID 71729107
Ethyl (2E,4S)-4-[[(1,1-dimethylethoxy)carbonyl]amino]-2-pentenoate
CID 10243501
ethyl (E,4R)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate
CID 71729094
Ethyl 4-isopropylaminocrotonate
CID 19778141
butyl prop-2-enoate;N-propan-2-ylprop-2-enamide
CID 87334080
ethyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate
CID 71729095
ethyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]pent-2-enoate
CID 71729108
2,2,2-trifluoroethyl (E)-4-formamidopent-2-enoate
CID 166836333
2,2-difluoroethyl (E)-4-formamidopent-2-enoate
CID 166836412
[(2E)-10-(2-methylpropylamino)-10-oxodeca-2,4,8-trienyl] 3-methylbut-2-enoate
CID 172797361
ethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 5365175
Methyl (S,E)-4-(Boc-amino)pent-2-enoate
CID 10857231

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[[(E)-but-2-enoyl]amino]pent-2-enoate?
The IUPAC name of ethyl (E)-4-[[(E)-but-2-enoyl]amino]pent-2-enoate (CID 23592051) is ethyl (E)-4-[[(E)-but-2-enoyl]amino]pent-2-enoate.
What is the SMILES notation for ethyl (E)-4-[[(E)-but-2-enoyl]amino]pent-2-enoate?
The canonical SMILES for ethyl (E)-4-[[(E)-but-2-enoyl]amino]pent-2-enoate is C/C=C/C(=O)NC(C)/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-4-[[(E)-but-2-enoyl]amino]pent-2-enoate?
The InChIKey is DULUBSIWGHKSPM-GFGVWQOPSA-N. The full InChI is InChI=1S/C11H17NO3/c1-4-6-10(13)12-9(3)7-8-11(14)15-5-2/h4,6-9H,5H2,1-3H3,(H,12,13)/b6-4+,8-7+.
What are the key properties of ethyl (E)-4-[[(E)-but-2-enoyl]amino]pent-2-enoate?
ethyl (E)-4-[[(E)-but-2-enoyl]amino]pent-2-enoate has a molecular weight of 211.26 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[[(E)-but-2-enoyl]amino]pent-2-enoate is sourced from PubChem (CID 23592051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).