ethyl (E)-4-oxo-4-(prop-2-ynylamino)but-2-enoate

C9H11NO3 — CID 10986895

IUPACethyl (E)-4-oxo-4-(prop-2-ynylamino)but-2-enoate
SMILESC#CCNC(=O)/C=C/C(=O)OCC
InChIInChI=1S/C9H11NO3/c1-3-7-10-8(11)5-6-9(12)13-4-2/h1,5-6H,4,7H2,2H3,(H,10,11)/b6-5+
InChIKeyVIHUXFNAXIJLHV-AATRIKPKSA-N
MW181.19 g/mol
LogP-0.14
Rot. Bonds4

About ethyl (E)-4-oxo-4-(prop-2-ynylamino)but-2-enoate

ethyl (E)-4-oxo-4-(prop-2-ynylamino)but-2-enoate (PubChem CID 10986895) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is ethyl (E)-4-oxo-4-(prop-2-ynylamino)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-oxo-4-(prop-2-ynylamino)but-2-enoate
PubChem CID10986895
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Nameethyl (E)-4-oxo-4-(prop-2-ynylamino)but-2-enoate
SMILESC#CCNC(=O)/C=C/C(=O)OCC
InChIInChI=1S/C9H11NO3/c1-3-7-10-8(11)5-6-9(12)13-4-2/h1,5-6H,4,7H2,2H3,(H,10,11)/b6-5+
InChIKeyVIHUXFNAXIJLHV-AATRIKPKSA-N
XLogP-0.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Butenolide
CID 27790
prop-2-ynyl (E)-4-oxo-4-(tetradecylamino)but-2-enoate
CID 168276640
prop-2-ynyl (Z)-4-oxo-4-(tetradecylamino)but-2-enoate
CID 168287843
Methyl N-butylmaleamate
CID 1820307
ethyl (E)-4-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]ethylamino]-4-oxobut-2-enoate
CID 139053258
Methyl (2E)-4-oxo-4-(2-propyn-1-ylamino)-2-butenoate
CID 10192594
N-propyl methyl maleamate
CID 88794297
methyl (Z)-4-(ethylamino)-4-oxobut-2-enoate
CID 6443387
ethyl (E)-4-[(2,2,2-trifluoroacetyl)amino]but-2-enoate
CID 118521554
4-O-fluoro 1-O-[2-(prop-2-enoylamino)ethyl] (E)-but-2-enedioate
CID 145264547
4-Acetylaminobut-2-enoic acid, methyl ester
CID 5364868
ethyl (E)-4-(2-hydroxyethylamino)-4-oxobut-2-enoate
CID 10954273

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-oxo-4-(prop-2-ynylamino)but-2-enoate?
The IUPAC name of ethyl (E)-4-oxo-4-(prop-2-ynylamino)but-2-enoate (CID 10986895) is ethyl (E)-4-oxo-4-(prop-2-ynylamino)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-oxo-4-(prop-2-ynylamino)but-2-enoate?
The canonical SMILES for ethyl (E)-4-oxo-4-(prop-2-ynylamino)but-2-enoate is C#CCNC(=O)/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-4-oxo-4-(prop-2-ynylamino)but-2-enoate?
The InChIKey is VIHUXFNAXIJLHV-AATRIKPKSA-N. The full InChI is InChI=1S/C9H11NO3/c1-3-7-10-8(11)5-6-9(12)13-4-2/h1,5-6H,4,7H2,2H3,(H,10,11)/b6-5+.
What are the key properties of ethyl (E)-4-oxo-4-(prop-2-ynylamino)but-2-enoate?
ethyl (E)-4-oxo-4-(prop-2-ynylamino)but-2-enoate has a molecular weight of 181.19 g/mol, XLogP of -0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-oxo-4-(prop-2-ynylamino)but-2-enoate is sourced from PubChem (CID 10986895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).